4-[1-(4-chlorophenyl)-1H-pyrazol-4-yl]-N-[2-(pyrrolidin-1-yl)ethyl]pyrimidin-2-amine

• ChemBase编号: 363454
• 分子式: C19H21ClN6
• 平均质量: 368.86324
• 单一同位素质量: 368.15162238
• SMILES: c1(cn(nc1)c1ccc(cc1)Cl)c1nc(ncc1)NCCN1CCCC1
• Canonical SMILES: Clc1ccc(cc1)n1ncc(c1)c1ccnc(n1)NCCN1CCCC1
• InChI: InChI=1S/C19H21ClN6/c20-16-3-5-17(6-4-16)26-14-15(13-23-26)18-7-8-21-19(24-18)22-9-12-25-10-1-2-11-25/h3-8,13-14H,1-2,9-12H2,(H,21,22,24)
• InChIKey: GJSITTAOZUJDIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(4-chlorophenyl)-1H-pyrazol-4-yl]-N-[2-(pyrrolidin-1-yl)ethyl]pyrimidin-2-amine
• IUPAC传统名: 4-[1-(4-chlorophenyl)pyrazol-4-yl]-N-[2-(pyrrolidin-1-yl)ethyl]pyrimidin-2-amine
• 别名: 4-[1-(4-chlorophenyl)-1H-pyrazol-4-yl]-N-[2-(1-pyrrolidinyl)ethyl]-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.117254
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.30971017
• LogD (pH = 7.4): 2.0093734
• Log P: 3.3486805
• 摩尔折射率: 106.3529 cm^3
• 极化性: 41.42065 Å^3
• 极化表面积: 58.87 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: 1
• Log P: 4.51
• LOG S: -4.73
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6