N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-2-(propan-2-yl)pyrimidine-4-carboxamide

• ChemBase编号: 587266
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: n1c(nccc1C(=O)NC1CCN(c2c(C#N)cccn2)CC1)C(C)C
• Canonical SMILES: N#Cc1cccnc1N1CCC(CC1)NC(=O)c1ccnc(n1)C(C)C
• InChI: InChI=1S/C19H22N6O/c1-13(2)17-21-9-5-16(24-17)19(26)23-15-6-10-25(11-7-15)18-14(12-20)4-3-8-22-18/h3-5,8-9,13,15H,6-7,10-11H2,1-2H3,(H,23,26)
• InChIKey: FUVZWQAZLLWHER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-2-(propan-2-yl)pyrimidine-4-carboxamide
• IUPAC传统名: N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-2-isopropylpyrimidine-4-carboxamide
• 别名: N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-2-isopropylpyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.099651
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.416426
• LogD (pH = 7.4): 2.4173634
• Log P: 2.4173753
• 摩尔折射率: 99.979 cm^3
• 极化性: 36.98754 Å^3
• 极化表面积: 94.8 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: 5
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.46
• 极化表面积: 94.8 Å^2
• 可自由旋转的化学键: 4