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

• ChemBase编号: 606279
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c1(C(=O)N2CCc3c(N4CC(O)CCC4)ncnc3CC2)c(nc[nH]1)C
• Canonical SMILES: OC1CCCN(C1)c1ncnc2c1CCN(CC2)C(=O)c1[nH]cnc1C
• InChI: InChI=1S/C18H24N6O2/c1-12-16(21-10-19-12)18(26)23-7-4-14-15(5-8-23)20-11-22-17(14)24-6-2-3-13(25)9-24/h10-11,13,25H,2-9H2,1H3,(H,19,21)
• InChIKey: UACUMKWTZWDLSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(4-methyl-1H-imidazole-5-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]piperidin-3-ol
• IUPAC传统名: 1-[7-(5-methyl-3H-imidazole-4-carbonyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]piperidin-3-ol
• 别名: 1-{7-[(4-methyl-1H-imidazol-5-yl)carbonyl]-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: 10.922973
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.33280855
• LogD (pH = 7.4): -0.16123895
• Log P: -0.15856068
• 摩尔折射率: 99.3629 cm^3
• 极化性: 36.470333 Å^3
• 极化表面积: 98.24 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: -0.88
• LOG S: -2.36
• 极化表面积: 98.24 Å^2
• 可自由旋转的化学键: 2