N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-1,3,7-trimethyl-1H-indole-2-carboxamide

• ChemBase ID: 715169
• Molecular Formular: C22H27N5O
• Molecular Mass: 377.48268
• Monoisotopic Mass: 377.22156051
• SMILES: c1(n(c2c(c1C)cccc2C)C)C(=O)NC1c2c(nc(nc2)N(C)C)CCC1
• Canonical SMILES: O=C(c1c(C)c2c(n1C)c(C)ccc2)NC1CCCc2c1cnc(n2)N(C)C
• InChI: InChI=1S/C22H27N5O/c1-13-8-6-9-15-14(2)20(27(5)19(13)15)21(28)24-17-10-7-11-18-16(17)12-23-22(25-18)26(3)4/h6,8-9,12,17H,7,10-11H2,1-5H3,(H,24,28)
• InChIKey: SFOOQZINNTXQOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-1,3,7-trimethyl-1H-indole-2-carboxamide
• IUPAC Traditional name: N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-1,3,7-trimethylindole-2-carboxamide
• Synonyms: N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-1,3,7-trimethyl-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.72911
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.760175
• LogD (pH = 7.4): 3.7672546
• Log P: 3.7673457
• Molar Refractivity: 113.3857 cm^3
• Polarizability: 42.847073 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.38
• LOG S: -4.84
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 3