(1-{2-amino-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-4-yl)(phenyl)methanol

• ChemBase编号: 499791
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(nc(nc2c1CCNCC2)N)N1CCC(C(c2ccccc2)O)CC1
• Canonical SMILES: Nc1nc(N2CCC(CC2)C(c2ccccc2)O)c2c(n1)CCNCC2
• InChI: InChI=1S/C20H27N5O/c21-20-23-17-7-11-22-10-6-16(17)19(24-20)25-12-8-15(9-13-25)18(26)14-4-2-1-3-5-14/h1-5,15,18,22,26H,6-13H2,(H2,21,23,24)
• InChIKey: IDEXGOQRFMDIIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.2223625
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.548486
• LogD (pH = 7.4): -0.090305425
• Log P: 2.0817194
• 摩尔折射率: 105.6707 cm^3
• 极化性: 39.349354 Å^3
• 极化表面积: 87.3 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: 3
• Log P: 1.27
• LOG S: -1.85
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 3