N4-{2-[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 428926
• 分子式: C17H21N9
• 平均质量: 351.40894
• 单一同位素质量: 351.19199172
• SMILES: n1c(c2c(nc1N)CCNCC2)NCCc1nc(n[nH]1)c1ccncc1
• Canonical SMILES: Nc1nc(NCCc2[nH]nc(n2)c2ccncc2)c2c(n1)CCNCC2
• InChI: InChI=1S/C17H21N9/c18-17-22-13-4-9-20-8-3-12(13)16(24-17)21-10-5-14-23-15(26-25-14)11-1-6-19-7-2-11/h1-2,6-7,20H,3-5,8-10H2,(H,23,25,26)(H3,18,21,22,24)
• InChIKey: QQYRDQMZLZUJGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-{2-[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N4-{2-[5-(pyridin-4-yl)-2H-1,2,4-triazol-3-yl]ethyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~4~-[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 10.143798
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): -3.0074844
• LogD (pH = 7.4): -1.3843
• Log P: 0.3692097
• 摩尔折射率: 113.3655 cm^3
• 极化性: 37.330563 Å^3
• 极化表面积: 130.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 4
• Log P: 0.48
• LOG S: -1.16
• 极化表面积: 130.32 Å^2
• 可自由旋转的化学键: 5