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

• ChemBase编号: 538010
• 分子式: C15H24N8O
• 平均质量: 332.40406
• 单一同位素质量: 332.20730743
• SMILES: n1c(c2c(nc1N)CCNCC2)NCc1n(cnn1)CCCOC
• Canonical SMILES: COCCCn1cnnc1CNc1nc(N)nc2c1CCNCC2
• InChI: InChI=1S/C15H24N8O/c1-24-8-2-7-23-10-19-22-13(23)9-18-14-11-3-5-17-6-4-12(11)20-15(16)21-14/h10,17H,2-9H2,1H3,(H3,16,18,20,21)
• InChIKey: NBZLKDIDSZSDTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.223707
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -4.8236465
• LogD (pH = 7.4): -3.337778
• Log P: -1.1610687
• 摩尔折射率: 96.527 cm^3
• 极化性: 34.21328 Å^3
• 极化表面积: 115.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.66
• LOG S: -1.36
• 极化表面积: 115.8 Å^2
• 可自由旋转的化学键: 7