N4-cyclopropyl-6-(4-{[2-(methylamino)pyridin-3-yl]methyl}piperazin-1-yl)pyrimidine-2,4-diamine

• ChemBase编号: 363850
• 分子式: C18H26N8
• 平均质量: 354.45264
• 单一同位素质量: 354.22804287
• SMILES: n1c(N2CCN(Cc3c(nccc3)NC)CC2)cc(nc1N)NC1CC1
• Canonical SMILES: CNc1ncccc1CN1CCN(CC1)c1cc(NC2CC2)nc(n1)N
• InChI: InChI=1S/C18H26N8/c1-20-17-13(3-2-6-21-17)12-25-7-9-26(10-8-25)16-11-15(22-14-4-5-14)23-18(19)24-16/h2-3,6,11,14H,4-5,7-10,12H2,1H3,(H,20,21)(H3,19,22,23,24)
• InChIKey: SFQAJTYBAVOVIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-cyclopropyl-6-(4-{[2-(methylamino)pyridin-3-yl]methyl}piperazin-1-yl)pyrimidine-2,4-diamine
• IUPAC传统名: N4-cyclopropyl-6-(4-{[2-(methylamino)pyridin-3-yl]methyl}piperazin-1-yl)pyrimidine-2,4-diamine
• 别名: N~4~-cyclopropyl-6-(4-{[2-(methylamino)pyridin-3-yl]methyl}piperazin-1-yl)pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.048056
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -1.0700289
• LogD (pH = 7.4): 1.3362204
• Log P: 1.556053
• 摩尔折射率: 108.8424 cm^3
• 极化性: 38.428265 Å^3
• 极化表面积: 95.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.37
• LOG S: -2.8
• 极化表面积: 95.23 Å^2
• 可自由旋转的化学键: 6