{1-[2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]pyrrolidin-3-yl}methanol

• ChemBase编号: 542193
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c1(nc(nc2c1CCNCC2)c1ccncc1)N1CC(CC1)CO
• Canonical SMILES: OCC1CCN(C1)c1nc(nc2c1CCNCC2)c1ccncc1
• InChI: InChI=1S/C18H23N5O/c24-12-13-5-10-23(11-13)18-15-3-8-20-9-4-16(15)21-17(22-18)14-1-6-19-7-2-14/h1-2,6-7,13,20,24H,3-5,8-12H2
• InChIKey: DCXAHWJWBBTKMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]pyrrolidin-3-yl}methanol
• IUPAC传统名: {1-[2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]pyrrolidin-3-yl}methanol
• 别名: [1-(2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.428478
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.0008373
• LogD (pH = 7.4): -0.813791
• Log P: 1.2935913
• 摩尔折射率: 105.2959 cm^3
• 极化性: 36.156452 Å^3
• 极化表面积: 74.17 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: 5
• 质子供体: 2
• Log P: -0.49
• LOG S: -0.15
• 极化表面积: 74.17 Å^2
• 可自由旋转的化学键: 3