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

• ChemBase编号: 837296
• 分子式: C19H24N6
• 平均质量: 336.43406
• 单一同位素质量: 336.2062448
• SMILES: n1(nc(cc1C)C)C(CNc1nc(c2c(nc(cc2)C)C)ccn1)C
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)NCC(n1nc(cc1C)C)C
• InChI: InChI=1S/C19H24N6/c1-12-6-7-17(16(5)22-12)18-8-9-20-19(23-18)21-11-15(4)25-14(3)10-13(2)24-25/h6-10,15H,11H2,1-5H3,(H,20,21,23)
• InChIKey: BHTHCIBSCWMVDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.825789
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7632152
• LogD (pH = 7.4): 2.2450707
• Log P: 2.2565308
• 摩尔折射率: 111.8048 cm^3
• 极化性: 38.642063 Å^3
• 极化表面积: 68.52 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: 3.13
• LOG S: -4.33
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5