1-(2-{[2-(azepan-1-yl)ethyl](methyl)amino}pyrimidin-4-yl)pyrrolidin-3-ol

• ChemBase编号: 576109
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: n1c(nccc1N1CC(CC1)O)N(CCN1CCCCCC1)C
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)N(CCN1CCCCCC1)C
• InChI: InChI=1S/C17H29N5O/c1-20(12-13-21-9-4-2-3-5-10-21)17-18-8-6-16(19-17)22-11-7-15(23)14-22/h6,8,15,23H,2-5,7,9-14H2,1H3
• InChIKey: IHLHSMJZFBMAEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[2-(azepan-1-yl)ethyl](methyl)amino}pyrimidin-4-yl)pyrrolidin-3-ol
• IUPAC传统名: 1-(2-{[2-(azepan-1-yl)ethyl](methyl)amino}pyrimidin-4-yl)pyrrolidin-3-ol
• 别名: 1-{2-[(2-azepan-1-ylethyl)(methyl)amino]pyrimidin-4-yl}pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.8299055
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5260826
• LogD (pH = 7.4): 0.43315503
• Log P: 2.110746
• 摩尔折射率: 95.46 cm^3
• 极化性: 35.442543 Å^3
• 极化表面积: 55.73 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: 4
• 质子供体: 1
• Log P: 2.69
• LOG S: -2.82
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 5