4-(4-methylpiperazin-1-yl)-6-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyrimidin-2-amine

• ChemBase编号: 772335
• 分子式: C21H30N6
• 平均质量: 366.5031
• 单一同位素质量: 366.25319499
• SMILES: n1c(cc(nc1N)c1cc(C(N2CCCC2)C)ccc1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1nc(N)nc(c1)c1cccc(c1)C(N1CCCC1)C
• InChI: InChI=1S/C21H30N6/c1-16(26-8-3-4-9-26)17-6-5-7-18(14-17)19-15-20(24-21(22)23-19)27-12-10-25(2)11-13-27/h5-7,14-16H,3-4,8-13H2,1-2H3,(H2,22,23,24)
• InChIKey: AIDSHVXCJYFIHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methylpiperazin-1-yl)-6-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyrimidin-2-amine
• IUPAC传统名: 4-(4-methylpiperazin-1-yl)-6-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyrimidin-2-amine
• 别名: 4-(4-methylpiperazin-1-yl)-6-[3-(1-pyrrolidin-1-ylethyl)phenyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.73649
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.0381494
• LogD (pH = 7.4): 0.62683177
• Log P: 3.2460613
• 摩尔折射率: 113.4276 cm^3
• 极化性: 43.651394 Å^3
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.39
• LOG S: -2.9
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 4