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

• ChemBase编号: 560133
• 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)Cc1ncccc1)N1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1nc(C)nc2c1CCN(CC2)Cc1ccccn1
• InChI: InChI=1S/C20H27N5O/c1-15-22-19-8-12-24(13-16-5-2-3-9-21-16)11-7-18(19)20(23-15)25-10-4-6-17(26)14-25/h2-3,5,9,17,26H,4,6-8,10-14H2,1H3
• InChIKey: FOCIRKUTXGVSJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.869813
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.33280239
• LogD (pH = 7.4): 1.5562476
• Log P: 2.0922842
• 摩尔折射率: 103.5553 cm^3
• 极化性: 39.07855 Å^3
• 极化表面积: 65.38 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: 0.19
• LOG S: 0.37
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 3