N-[(3R,4S)-4-cyclopropyl-1-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)pyrrolidin-3-yl]-2-(methylamino)acetamide

• ChemBase ID: 502673
• Molecular Formular: C19H29N5O
• Molecular Mass: 343.46646
• Monoisotopic Mass: 343.23721057
• SMILES: c1(N2C[C@@H]([C@H](C2)NC(=O)CNC)C2CC2)nc2c(c(n1)C)CCCC2
• Canonical SMILES: CNCC(=O)N[C@H]1CN(C[C@@H]1C1CC1)c1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C19H29N5O/c1-12-14-5-3-4-6-16(14)23-19(21-12)24-10-15(13-7-8-13)17(11-24)22-18(25)9-20-2/h13,15,17,20H,3-11H2,1-2H3,(H,22,25)/t15-,17+/m1/s1
• InChIKey: NUPBGVOFPAXXIC-WBVHZDCISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-cyclopropyl-1-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)pyrrolidin-3-yl]-2-(methylamino)acetamide
• IUPAC Traditional name: N-[(3R,4S)-4-cyclopropyl-1-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)pyrrolidin-3-yl]-2-(methylamino)acetamide
• Synonyms: N~1~-[(3R*,4S*)-4-cyclopropyl-1-(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)-3-pyrrolidinyl]-N~2~-methylglycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.240005
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4939739
• LogD (pH = 7.4): 0.104965135
• Log P: 1.5198063
• Molar Refractivity: 98.6051 cm^3
• Polarizability: 37.619576 Å^3
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.4
• LOG S: -3.75
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 5