2-(pyridin-2-yl)-N-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 611922
• 分子式: C17H21N9
• 平均质量: 351.40894
• 单一同位素质量: 351.19199172
• SMILES: n1c(nc2c(c1NCCCc1nnn[nH]1)CCNCC2)c1ncccc1
• Canonical SMILES: N1CCc2c(CC1)nc(nc2NCCCc1nnn[nH]1)c1ccccn1
• InChI: InChI=1S/C17H21N9/c1-2-8-19-14(4-1)17-21-13-7-11-18-10-6-12(13)16(22-17)20-9-3-5-15-23-25-26-24-15/h1-2,4,8,18H,3,5-7,9-11H2,(H,20,21,22)(H,23,24,25,26)
• InChIKey: HQYDAHPTDYHYSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-2-yl)-N-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-(pyridin-2-yl)-N-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-pyridin-2-yl-N-[3-(1H-tetrazol-5-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 5.069846
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -0.64636636
• LogD (pH = 7.4): -0.51270396
• Log P: -0.5173646
• 摩尔折射率: 112.5012 cm^3
• 极化性: 37.180878 Å^3
• 极化表面积: 117.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: -0.6
• LOG S: -1.55
• 极化表面积: 117.19 Å^2
• 可自由旋转的化学键: 6