4-[4-(3-phenylpropyl)-1,4-diazepane-1-carbonyl]-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline

• ChemBase编号: 471918
• 分子式: C27H37N5O
• 平均质量: 447.61558
• 单一同位素质量: 447.29981083
• SMILES: c1(nc(C(=O)N2CCN(CCC2)CCCc2ccccc2)c2c(n1)CCCC2)N1CCCC1
• Canonical SMILES: O=C(c1nc(nc2c1CCCC2)N1CCCC1)N1CCCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C27H37N5O/c33-26(25-23-13-4-5-14-24(23)28-27(29-25)32-17-6-7-18-32)31-19-9-16-30(20-21-31)15-8-12-22-10-2-1-3-11-22/h1-3,10-11H,4-9,12-21H2
• InChIKey: HMRPXKBYYUEQGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3-phenylpropyl)-1,4-diazepane-1-carbonyl]-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline
• IUPAC传统名: 4-[4-(3-phenylpropyl)-1,4-diazepane-1-carbonyl]-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline
• 别名: 4-{[4-(3-phenylpropyl)-1,4-diazepan-1-yl]carbonyl}-2-(1-pyrrolidinyl)-5,6,7,8-tetrahydroquinazoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8942086
• LogD (pH = 7.4): 3.6657677
• Log P: 4.617158
• 摩尔折射率: 135.0802 cm^3
• 极化性: 50.68848 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.52
• LOG S: -5.34
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6