1-{2-ethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine

• ChemBase编号: 763470
• 分子式: C17H24N8O
• 平均质量: 356.42546
• 单一同位素质量: 356.20730743
• SMILES: c1(c2c(nc(n1)CC)CCNCC2)N1CCN(C(=O)c2nc[nH]n2)CC1
• Canonical SMILES: CCc1nc(N2CCN(CC2)C(=O)c2n[nH]cn2)c2c(n1)CCNCC2
• InChI: InChI=1S/C17H24N8O/c1-2-14-21-13-4-6-18-5-3-12(13)16(22-14)24-7-9-25(10-8-24)17(26)15-19-11-20-23-15/h11,18H,2-10H2,1H3,(H,19,20,23)
• InChIKey: KOOMBJSFJSUXKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-ethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• IUPAC传统名: 1-{2-ethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• 别名: 2-ethyl-4-[4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• Acid pKa: 8.205869
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.1741822
• LogD (pH = 7.4): -0.95795786
• Log P: -0.22793728
• 摩尔折射率: 100.9647 cm^3
• 极化性: 36.34796 Å^3
• 极化表面积: 102.93 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: 6
• 质子供体: 2
• Log P: -1.71
• LOG S: -1.65
• 极化表面积: 102.93 Å^2
• 可自由旋转的化学键: 3