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

• ChemBase编号: 704892
• 分子式: C18H20ClN5
• 平均质量: 341.8379
• 单一同位素质量: 341.14072335
• SMILES: c1(c(nn(c1)CCC)C)c1nc(ncc1)NCc1cc(Cl)ccc1
• Canonical SMILES: CCCn1nc(c(c1)c1ccnc(n1)NCc1cccc(c1)Cl)C
• InChI: InChI=1S/C18H20ClN5/c1-3-9-24-12-16(13(2)23-24)17-7-8-20-18(22-17)21-11-14-5-4-6-15(19)10-14/h4-8,10,12H,3,9,11H2,1-2H3,(H,20,21,22)
• InChIKey: WAHHAMJAMPWWOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.519038
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9992092
• LogD (pH = 7.4): 4.0014253
• Log P: 4.001454
• 摩尔折射率: 109.8112 cm^3
• 极化性: 37.944855 Å^3
• 极化表面积: 55.63 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: 3
• 质子供体: 1
• Log P: 4.1
• LOG S: -5.2
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 9