3-({[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]amino}methyl)pyrrolidin-3-ol

• ChemBase编号: 786995
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: n1c(nc(c2c1CCCC2)C)CCNCC1(CCNC1)O
• Canonical SMILES: Cc1nc(CCNCC2(O)CCNC2)nc2c1CCCC2
• InChI: InChI=1S/C16H26N4O/c1-12-13-4-2-3-5-14(13)20-15(19-12)6-8-17-10-16(21)7-9-18-11-16/h17-18,21H,2-11H2,1H3
• InChIKey: XAPOARKVIOIWFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]amino}methyl)pyrrolidin-3-ol
• IUPAC传统名: 3-({[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]amino}methyl)pyrrolidin-3-ol
• 别名: 3-({[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]amino}methyl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.025225
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -5.2455115
• LogD (pH = 7.4): -3.1702166
• Log P: 0.39431173
• 摩尔折射率: 83.3032 cm^3
• 极化性: 32.5404 Å^3
• 极化表面积: 70.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.58
• LOG S: -0.81
• 极化表面积: 70.07 Å^2
• 可自由旋转的化学键: 5