1-{2-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]pyrimidin-4-yl}pyrrolidin-3-ol

• ChemBase编号: 669340
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: n1c(N2CCN(c3c(cncc3)C)CCC2)nccc1N1CC(CC1)O
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C19H26N6O/c1-15-13-20-6-3-17(15)23-8-2-9-24(12-11-23)19-21-7-4-18(22-19)25-10-5-16(26)14-25/h3-4,6-7,13,16,26H,2,5,8-12,14H2,1H3
• InChIKey: FULCUAAZZOAACQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]pyrimidin-4-yl}pyrrolidin-3-ol
• IUPAC传统名: 1-{2-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]pyrimidin-4-yl}pyrrolidin-3-ol
• 别名: 1-{2-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]pyrimidin-4-yl}pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.8299055
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.2382395
• LogD (pH = 7.4): 0.8548371
• Log P: 1.8911151
• 摩尔折射率: 104.9962 cm^3
• 极化性: 38.152294 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.6
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 3