1-[2-(pyridin-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]azetidin-3-ol

• ChemBase编号: 632538
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: c1(nc(nc2c1CCNCC2)c1ncccc1)N1CC(C1)O
• Canonical SMILES: OC1CN(C1)c1nc(nc2c1CCNCC2)c1ccccn1
• InChI: InChI=1S/C16H19N5O/c22-11-9-21(10-11)16-12-4-7-17-8-5-13(12)19-15(20-16)14-3-1-2-6-18-14/h1-3,6,11,17,22H,4-5,7-10H2
• InChIKey: NHVCTUXNXVQUIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.76048
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.797838
• LogD (pH = 7.4): -0.6031966
• Log P: 1.4812306
• 摩尔折射率: 95.0749 cm^3
• 极化性: 32.481388 Å^3
• 极化表面积: 74.17 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.65
• LOG S: -0.92
• 极化表面积: 74.17 Å^2
• 可自由旋转的化学键: 2