4-[1-(4-chlorophenyl)-1H-pyrazol-4-yl]-N-[(1-methylpyrrolidin-3-yl)methyl]pyrimidin-2-amine

• ChemBase编号: 857162
• 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)NCC1CN(CC1)C
• Canonical SMILES: CN1CCC(C1)CNc1nccc(n1)c1cnn(c1)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H21ClN6/c1-25-9-7-14(12-25)10-22-19-21-8-6-18(24-19)15-11-23-26(13-15)17-4-2-16(20)3-5-17/h2-6,8,11,13-14H,7,9-10,12H2,1H3,(H,21,22,24)
• InChIKey: YABVMJLHJLGEDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(4-chlorophenyl)-1H-pyrazol-4-yl]-N-[(1-methylpyrrolidin-3-yl)methyl]pyrimidin-2-amine
• IUPAC传统名: 4-[1-(4-chlorophenyl)pyrazol-4-yl]-N-[(1-methylpyrrolidin-3-yl)methyl]pyrimidin-2-amine
• 别名: 4-[1-(4-chlorophenyl)-1H-pyrazol-4-yl]-N-[(1-methyl-3-pyrrolidinyl)methyl]-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.5335245
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.16253492
• LogD (pH = 7.4): 1.4591849
• Log P: 3.0086334
• 摩尔折射率: 106.3621 cm^3
• 极化性: 41.42067 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.76
• LOG S: -4.09
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5