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

• ChemBase编号: 844804
• 分子式: C16H26N8
• 平均质量: 330.43124
• 单一同位素质量: 330.22804287
• SMILES: c1(nc(nc2c1CCNCC2)N)NC(c1ncnn1C)CC(C)C
• Canonical SMILES: CC(CC(c1ncnn1C)Nc1nc(N)nc2c1CCNCC2)C
• InChI: InChI=1S/C16H26N8/c1-10(2)8-13(15-19-9-20-24(15)3)21-14-11-4-6-18-7-5-12(11)22-16(17)23-14/h9-10,13,18H,4-8H2,1-3H3,(H3,17,21,22,23)
• InChIKey: VQHCLHIFBAGKGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.679646
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.4011767
• LogD (pH = 7.4): -0.9299385
• Log P: 1.2454076
• 摩尔折射率: 108.7954 cm^3
• 极化性: 35.321712 Å^3
• 极化表面积: 106.57 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: 5
• 质子供体: 3
• Log P: 0.87
• LOG S: -1.34
• 极化表面积: 106.57 Å^2
• 可自由旋转的化学键: 5