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

• ChemBase编号: 358990
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(c2c(nc(n1)C)CCNCC2)N1CCC(CC1)(c1cnccc1)O
• Canonical SMILES: Cc1nc(N2CCC(CC2)(O)c2cccnc2)c2c(n1)CCNCC2
• InChI: InChI=1S/C19H25N5O/c1-14-22-17-5-10-20-9-4-16(17)18(23-14)24-11-6-19(25,7-12-24)15-3-2-8-21-13-15/h2-3,8,13,20,25H,4-7,9-12H2,1H3
• InChIKey: SMZPPNLIEUJPSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.785714
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.4880252
• LogD (pH = 7.4): -1.1986427
• Log P: 0.9278863
• 摩尔折射率: 98.8932 cm^3
• 极化性: 37.234303 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: 0.42
• LOG S: -1.03
• 极化表面积: 74.17 Å^2
• 可自由旋转的化学键: 2