N2-(2-methoxyethyl)-N4-[2-(1H-1,2,4-triazol-1-yl)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 633668
• 分子式: C16H26N8O
• 平均质量: 346.43064
• 单一同位素质量: 346.22295749
• SMILES: n1c(c2c(nc1NCCOC)CCNCC2)NCC(n1ncnc1)C
• Canonical SMILES: COCCNc1nc(NCC(n2cncn2)C)c2c(n1)CCNCC2
• InChI: InChI=1S/C16H26N8O/c1-12(24-11-18-10-21-24)9-20-15-13-3-5-17-6-4-14(13)22-16(23-15)19-7-8-25-2/h10-12,17H,3-9H2,1-2H3,(H2,19,20,22,23)
• InChIKey: MBVUCWZLLCRUEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-(2-methoxyethyl)-N4-[2-(1H-1,2,4-triazol-1-yl)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N2-(2-methoxyethyl)-N4-[2-(1,2,4-triazol-1-yl)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~2~-(2-methoxyethyl)-N~4~-[2-(1H-1,2,4-triazol-1-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: 15.536957
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -3.462874
• LogD (pH = 7.4): -2.0732174
• Log P: 0.09791803
• 摩尔折射率: 111.733 cm^3
• 极化性: 36.039825 Å^3
• 极化表面积: 101.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -1.54
• LOG S: -0.71
• 极化表面积: 101.81 Å^2
• 可自由旋转的化学键: 8