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

• ChemBase编号: 379692
• 分子式: C16H24N8
• 平均质量: 328.41536
• 单一同位素质量: 328.21239281
• SMILES: c1(c2c(nc(n1)C)CCN(CC2)C)N1CCC(c2nnn[nH]2)CC1
• Canonical SMILES: CN1CCc2c(CC1)nc(nc2N1CCC(CC1)c1nnn[nH]1)C
• InChI: InChI=1S/C16H24N8/c1-11-17-14-6-8-23(2)7-5-13(14)16(18-11)24-9-3-12(4-10-24)15-19-21-22-20-15/h12H,3-10H2,1-2H3,(H,19,20,21,22)
• InChIKey: GVCGJJLHJMIZDR-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-(1H-1,2,3,4-tetrazol-5-yl)piperidine
• IUPAC传统名: 1-{2,7-dimethyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-4-(1H-1,2,3,4-tetrazol-5-yl)piperidine
• 别名: 2,7-dimethyl-4-[4-(1H-tetrazol-5-yl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• Acid pKa: 5.100521
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.7772962
• LogD (pH = 7.4): -0.49679515
• Log P: -0.5689428
• 摩尔折射率: 96.6158 cm^3
• 极化性: 34.37251 Å^3
• 极化表面积: 86.72 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: 6
• 质子供体: 1
• Log P: 0.53
• LOG S: -1.04
• 极化表面积: 86.72 Å^2
• 可自由旋转的化学键: 2