1-{2,7-dimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine

• ChemBase编号: 849184
• 分子式: C18H27N7
• 平均质量: 341.45388
• 单一同位素质量: 341.2327939
• SMILES: c1(c2c(nc(n1)C)CCN(CC2)C)N1CCC(c2n(cnn2)C)CC1
• Canonical SMILES: CN1CCc2c(CC1)nc(nc2N1CCC(CC1)c1nncn1C)C
• InChI: InChI=1S/C18H27N7/c1-13-20-16-7-9-23(2)8-6-15(16)18(21-13)25-10-4-14(5-11-25)17-22-19-12-24(17)3/h12,14H,4-11H2,1-3H3
• InChIKey: ACWOQCQUDVYEKD-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-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine
• IUPAC传统名: 1-{2,7-dimethyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-4-(4-methyl-1,2,4-triazol-3-yl)piperidine
• 别名: 2,7-dimethyl-4-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.5372523
• LogD (pH = 7.4): 0.29715952
• Log P: 1.0914268
• 摩尔折射率: 102.4229 cm^3
• 极化性: 36.98498 Å^3
• 极化表面积: 62.97 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: 0
• Log P: 0.4
• LOG S: -1.02
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 2