4-(3-{[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]amino}propanamido)benzamide

• ChemBase ID: 336943
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: n1c2c(c(nc1CNCCC(=O)Nc1ccc(C(=O)N)cc1)C)CCCC2
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)N)CCNCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C20H25N5O2/c1-13-16-4-2-3-5-17(16)25-18(23-13)12-22-11-10-19(26)24-15-8-6-14(7-9-15)20(21)27/h6-9,22H,2-5,10-12H2,1H3,(H2,21,27)(H,24,26)
• InChIKey: QFNYSJCKZYKTIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-{[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]amino}propanamido)benzamide
• IUPAC Traditional name: 4-(3-{[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]amino}propanamido)benzamide
• Synonyms: 4-[(3-{[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]amino}propanoyl)amino]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.513136
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.14862686
• LogD (pH = 7.4): 1.410663
• Log P: 1.5199571
• Molar Refractivity: 105.2706 cm^3
• Polarizability: 39.305046 Å^3
• Polar Surface Area: 110.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.23
• LOG S: -2.93
• Polar Surface Area: 110.0 Å^2
• Rotatable Bonds: 7