2-(4-{[propyl(pyridin-4-ylmethyl)amino]methyl}phenyl)-3,4,5,6,7,8-hexahydroquinazolin-4-one

• ChemBase编号: 441179
• 分子式: C24H28N4O
• 平均质量: 388.50532
• 单一同位素质量: 388.22631154
• SMILES: [nH]1c(nc2c(c1=O)CCCC2)c1ccc(CN(Cc2ccncc2)CCC)cc1
• Canonical SMILES: CCCN(Cc1ccncc1)Cc1ccc(cc1)c1nc2CCCCc2c(=O)[nH]1
• InChI: InChI=1S/C24H28N4O/c1-2-15-28(17-19-11-13-25-14-12-19)16-18-7-9-20(10-8-18)23-26-22-6-4-3-5-21(22)24(29)27-23/h7-14H,2-6,15-17H2,1H3,(H,26,27,29)
• InChIKey: FHJMNFDQVOENOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[propyl(pyridin-4-ylmethyl)amino]methyl}phenyl)-3,4,5,6,7,8-hexahydroquinazolin-4-one
• IUPAC传统名: 2-(4-{[propyl(pyridin-4-ylmethyl)amino]methyl}phenyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
• 别名: 2-(4-{[propyl(pyridin-4-ylmethyl)amino]methyl}phenyl)-5,6,7,8-tetrahydroquinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.165106
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8057052
• LogD (pH = 7.4): 2.5253563
• Log P: 3.3810942
• 摩尔折射率: 117.7902 cm^3
• 极化性: 44.721966 Å^3
• 极化表面积: 57.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.54
• LOG S: -3.76
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7