N4-[3-(1H-1,3-benzodiazol-2-yl)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 758435
• 分子式: C18H23N7
• 平均质量: 337.42212
• 单一同位素质量: 337.20149377
• SMILES: n1c(c2c(nc1N)CCNCC2)NCCCc1nc2c([nH]1)cccc2
• Canonical SMILES: Nc1nc(NCCCc2nc3c([nH]2)cccc3)c2c(n1)CCNCC2
• InChI: InChI=1S/C18H23N7/c19-18-24-13-8-11-20-10-7-12(13)17(25-18)21-9-3-6-16-22-14-4-1-2-5-15(14)23-16/h1-2,4-5,20H,3,6-11H2,(H,22,23)(H3,19,21,24,25)
• InChIKey: YKJMCYGMFQDHOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.543429
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -2.895743
• LogD (pH = 7.4): -0.71095324
• Log P: 1.4931248
• 摩尔折射率: 100.9153 cm^3
• 极化性: 38.18025 Å^3
• 极化表面积: 104.54 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: 4
• 质子供体: 4
• Log P: 1.9
• LOG S: -2.27
• 极化表面积: 104.54 Å^2
• 可自由旋转的化学键: 5