1-{2,7-dimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol

• ChemBase编号: 326813
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: c1(c2c(nc(n1)C)CCN(CC2)C)N1CCC(CC1)(CN1CCCC1)O
• Canonical SMILES: CN1CCc2c(CC1)nc(nc2N1CCC(CC1)(O)CN1CCCC1)C
• InChI: InChI=1S/C20H33N5O/c1-16-21-18-6-12-23(2)11-5-17(18)19(22-16)25-13-7-20(26,8-14-25)15-24-9-3-4-10-24/h26H,3-15H2,1-2H3
• InChIKey: UEWBHVQALVTNSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.328839
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.984063
• LogD (pH = 7.4): -2.0973763
• Log P: 1.2197093
• 摩尔折射率: 107.2923 cm^3
• 极化性: 40.39134 Å^3
• 极化表面积: 55.73 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: 1
• Log P: 1.51
• LOG S: -2.1
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 3