N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-6-methyl-2-(pyridin-3-yl)pyrimidin-4-amine

• ChemBase编号: 533946
• 分子式: C17H20N6
• 平均质量: 308.3809
• 单一同位素质量: 308.17494467
• SMILES: c1(nc(cc(n1)C)NCCc1c([nH]nc1C)C)c1cnccc1
• Canonical SMILES: Cc1cc(NCCc2c(C)n[nH]c2C)nc(n1)c1cccnc1
• InChI: InChI=1S/C17H20N6/c1-11-9-16(19-8-6-15-12(2)22-23-13(15)3)21-17(20-11)14-5-4-7-18-10-14/h4-5,7,9-10H,6,8H2,1-3H3,(H,22,23)(H,19,20,21)
• InChIKey: RSKPWQLFVBVKCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-6-methyl-2-(pyridin-3-yl)pyrimidin-4-amine
• IUPAC传统名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-6-methyl-2-(pyridin-3-yl)pyrimidin-4-amine
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-6-methyl-2-pyridin-3-ylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.276577
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.666207
• LogD (pH = 7.4): 2.1990378
• Log P: 2.2125442
• 摩尔折射率: 103.8715 cm^3
• 极化性: 34.34957 Å^3
• 极化表面积: 79.38 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: 2
• Log P: 2.14
• LOG S: -3.27
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 5