4-(4-{[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperazin-1-yl)pyrimidin-2-amine

• ChemBase编号: 622208
• 分子式: C18H20ClN7
• 平均质量: 369.8513
• 单一同位素质量: 369.14687136
• SMILES: n1c(N2CCN(Cc3n(c4ncc(cc4)Cl)ccc3)CC2)ccnc1N
• Canonical SMILES: Clc1ccc(nc1)n1cccc1CN1CCN(CC1)c1ccnc(n1)N
• InChI: InChI=1S/C18H20ClN7/c19-14-3-4-16(22-12-14)26-7-1-2-15(26)13-24-8-10-25(11-9-24)17-5-6-21-18(20)23-17/h1-7,12H,8-11,13H2,(H2,20,21,23)
• InChIKey: AHVOQKARAFBPKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperazin-1-yl)pyrimidin-2-amine
• IUPAC传统名: 4-(4-{[1-(5-chloropyridin-2-yl)pyrrol-2-yl]methyl}piperazin-1-yl)pyrimidin-2-amine
• 别名: 4-(4-{[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperazin-1-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.82768
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.22502454
• LogD (pH = 7.4): 2.63798
• Log P: 3.036039
• 摩尔折射率: 115.3648 cm^3
• 极化性: 38.701298 Å^3
• 极化表面积: 76.1 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: 2.07
• LOG S: -2.65
• 极化表面积: 76.1 Å^2
• 可自由旋转的化学键: 4