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

• ChemBase编号: 733385
• 分子式: C18H22N6
• 平均质量: 322.40748
• 单一同位素质量: 322.19059473
• SMILES: n1[nH]c(c(c1C)CCNc1nc(c2c(nc(cc2)C)C)ccn1)C
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)NCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H22N6/c1-11-5-6-16(12(2)21-11)17-8-10-20-18(22-17)19-9-7-15-13(3)23-24-14(15)4/h5-6,8,10H,7,9H2,1-4H3,(H,23,24)(H,19,20,22)
• InChIKey: KKTZSHMUGQAJKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.498681
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4332627
• LogD (pH = 7.4): 1.9162186
• Log P: 1.927693
• 摩尔折射率: 97.4486 cm^3
• 极化性: 36.799694 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: 2.82
• LOG S: -3.96
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 5