2-(dimethylamino)-4-methyl-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 694264
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c1(nc(c(C(=O)NCC(N2CCCCC2)c2cnccc2)cn1)C)N(C)C
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)NCC(c1cccnc1)N1CCCCC1
• InChI: InChI=1S/C20H28N6O/c1-15-17(13-23-20(24-15)25(2)3)19(27)22-14-18(16-8-7-9-21-12-16)26-10-5-4-6-11-26/h7-9,12-13,18H,4-6,10-11,14H2,1-3H3,(H,22,27)
• InChIKey: LOYICNJIEISECQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-4-methyl-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(dimethylamino)-4-methyl-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]pyrimidine-5-carboxamide
• 别名: 2-(dimethylamino)-4-methyl-N-[2-(1-piperidinyl)-2-(3-pyridinyl)ethyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.077869
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.52147067
• LogD (pH = 7.4): 1.1195831
• Log P: 1.4778303
• 摩尔折射率: 107.9505 cm^3
• 极化性: 40.342854 Å^3
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.43
• LOG S: -1.81
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 6