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

• ChemBase编号: 529957
• 分子式: C19H18N6
• 平均质量: 330.38642
• 单一同位素质量: 330.15929461
• SMILES: n1n(c2c(c1CNc1nc(c3cnccc3)ccn1)cc(cc2)C)C
• Canonical SMILES: Cc1ccc2c(c1)c(CNc1nccc(n1)c1cccnc1)nn2C
• InChI: InChI=1S/C19H18N6/c1-13-5-6-18-15(10-13)17(24-25(18)2)12-22-19-21-9-7-16(23-19)14-4-3-8-20-11-14/h3-11H,12H2,1-2H3,(H,21,22,23)
• InChIKey: WDGHDMRJIJGMIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-4-(pyridin-3-yl)pyrimidin-2-amine
• IUPAC传统名: N-[(1,5-dimethylindazol-3-yl)methyl]-4-(pyridin-3-yl)pyrimidin-2-amine
• 别名: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-4-(3-pyridinyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 13.832714
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7566364
• LogD (pH = 7.4): 2.7824683
• Log P: 2.782807
• 摩尔折射率: 109.8321 cm^3
• 极化性: 39.06186 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.96
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4