N-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-2-methyl-6-(piperidin-3-yl)pyrimidin-4-amine

• ChemBase编号: 658851
• 分子式: C17H24N6
• 平均质量: 312.41266
• 单一同位素质量: 312.2062448
• SMILES: n1(c(cnc1)CNc1nc(nc(c1)C1CNCCC1)C)C1CC1
• Canonical SMILES: Cc1nc(NCc2cncn2C2CC2)cc(n1)C1CCCNC1
• InChI: InChI=1S/C17H24N6/c1-12-21-16(13-3-2-6-18-8-13)7-17(22-12)20-10-15-9-19-11-23(15)14-4-5-14/h7,9,11,13-14,18H,2-6,8,10H2,1H3,(H,20,21,22)
• InChIKey: XHGFIXVKTGSKIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-2-methyl-6-(piperidin-3-yl)pyrimidin-4-amine
• IUPAC传统名: N-[(3-cyclopropylimidazol-4-yl)methyl]-2-methyl-6-(piperidin-3-yl)pyrimidin-4-amine
• 别名: N-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-2-methyl-6-piperidin-3-ylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.26713
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8235836
• LogD (pH = 7.4): -1.116119
• Log P: 1.1876574
• 摩尔折射率: 92.2759 cm^3
• 极化性: 34.32745 Å^3
• 极化表面积: 67.66 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: 0.63
• LOG S: -1.01
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 5