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

• ChemBase编号: 846131
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(c2c(nc(n1)C)CCN(CC2)C)N1CCC(CC1)(c1ncccc1)O
• Canonical SMILES: CN1CCc2c(CC1)nc(nc2N1CCC(CC1)(O)c1ccccn1)C
• InChI: InChI=1S/C20H27N5O/c1-15-22-17-7-12-24(2)11-6-16(17)19(23-15)25-13-8-20(26,9-14-25)18-5-3-4-10-21-18/h3-5,10,26H,6-9,11-14H2,1-2H3
• InChIKey: TUQWDYNSUFRBIN-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-(pyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-{2,7-dimethyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-4-(pyridin-2-yl)piperidin-4-ol
• 别名: 1-(2,7-dimethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-4-pyridin-2-ylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.365879
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9457907
• LogD (pH = 7.4): 0.9282083
• Log P: 1.7229552
• 摩尔折射率: 103.8159 cm^3
• 极化性: 39.07651 Å^3
• 极化表面积: 65.38 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: 1
• Log P: 0.87
• LOG S: -1.51
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 2