2-(pyridin-4-yl)-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 516699
• 分子式: C21H20N4O
• 平均质量: 344.4097
• 单一同位素质量: 344.16371128
• SMILES: c1(C(=O)NCc2cc3c(cc2)CCCC3)cnc(nc1)c1ccncc1
• Canonical SMILES: O=C(c1cnc(nc1)c1ccncc1)NCc1ccc2c(c1)CCCC2
• InChI: InChI=1S/C21H20N4O/c26-21(19-13-23-20(24-14-19)17-7-9-22-10-8-17)25-12-15-5-6-16-3-1-2-4-18(16)11-15/h5-11,13-14H,1-4,12H2,(H,25,26)
• InChIKey: YVFUAEIMTIIOAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-4-yl)-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-(pyridin-4-yl)-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)pyrimidine-5-carboxamide
• 别名: 2-pyridin-4-yl-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.130406
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2711003
• LogD (pH = 7.4): 3.2730281
• Log P: 3.2730536
• 摩尔折射率: 112.0464 cm^3
• 极化性: 38.676414 Å^3
• 极化表面积: 67.77 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: 3.47
• LOG S: -4.67
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 4