N4-cyclopropyl-6-{4-[(2-ethylpyrimidin-5-yl)methyl]piperazin-1-yl}pyrimidine-2,4-diamine

• ChemBase编号: 353934
• 分子式: C18H26N8
• 平均质量: 354.45264
• 单一同位素质量: 354.22804287
• SMILES: n1c(N2CCN(Cc3cnc(nc3)CC)CC2)cc(nc1N)NC1CC1
• Canonical SMILES: CCc1ncc(cn1)CN1CCN(CC1)c1cc(NC2CC2)nc(n1)N
• InChI: InChI=1S/C18H26N8/c1-2-15-20-10-13(11-21-15)12-25-5-7-26(8-6-25)17-9-16(22-14-3-4-14)23-18(19)24-17/h9-11,14H,2-8,12H2,1H3,(H3,19,22,23,24)
• InChIKey: WHHGNRXWVQLHAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-cyclopropyl-6-{4-[(2-ethylpyrimidin-5-yl)methyl]piperazin-1-yl}pyrimidine-2,4-diamine
• IUPAC传统名: N4-cyclopropyl-6-{4-[(2-ethylpyrimidin-5-yl)methyl]piperazin-1-yl}pyrimidine-2,4-diamine
• 别名: N~4~-cyclopropyl-6-{4-[(2-ethylpyrimidin-5-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: 2
• LogD (pH = 5.5): -0.1305549
• LogD (pH = 7.4): 1.9345198
• Log P: 2.0771446
• 摩尔折射率: 106.4076 cm^3
• 极化性: 38.16554 Å^3
• 极化表面积: 96.09 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: 5
• 质子供体: 2
• Log P: 1.78
• LOG S: -2.3
• 极化表面积: 96.09 Å^2
• 可自由旋转的化学键: 6