2-(pyridin-4-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrimidine-5-carboxamide

• ChemBase编号: 819801
• 分子式: C20H18N4O
• 平均质量: 330.38312
• 单一同位素质量: 330.14806122
• SMILES: C(=O)(NC1c2c(CCC1)cccc2)c1cnc(nc1)c1ccncc1
• Canonical SMILES: O=C(c1cnc(nc1)c1ccncc1)NC1CCCc2c1cccc2
• InChI: InChI=1S/C20H18N4O/c25-20(24-18-7-3-5-14-4-1-2-6-17(14)18)16-12-22-19(23-13-16)15-8-10-21-11-9-15/h1-2,4,6,8-13,18H,3,5,7H2,(H,24,25)
• InChIKey: JWICFEGRJUPISC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-4-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-(pyridin-4-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrimidine-5-carboxamide
• 别名: 2-(4-pyridinyl)-N-(1,2,3,4-tetrahydro-1-naphthalenyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.228868
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8345196
• LogD (pH = 7.4): 2.8364465
• Log P: 2.8364718
• 摩尔折射率: 106.746 cm^3
• 极化性: 36.911755 Å^3
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.74
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 3