N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-amine

• ChemBase编号: 442971
• 分子式: C19H24N6
• 平均质量: 336.43406
• 单一同位素质量: 336.2062448
• SMILES: n1c(cc([nH]1)CNc1nc(c2c(nc(cc2)C)C)ccn1)C(C)(C)C
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)NCc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C19H24N6/c1-12-6-7-15(13(2)22-12)16-8-9-20-18(23-16)21-11-14-10-17(25-24-14)19(3,4)5/h6-10H,11H2,1-5H3,(H,24,25)(H,20,21,23)
• InChIKey: ASXLPWOITVRCTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.862597
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6685095
• LogD (pH = 7.4): 3.1475844
• Log P: 3.159008
• 摩尔折射率: 101.1238 cm^3
• 极化性: 38.800827 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: 3.17
• LOG S: -4.36
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 5