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

• ChemBase编号: 668155
• 分子式: C20H18N4O
• 平均质量: 330.38312
• 单一同位素质量: 330.14806122
• SMILES: C(=O)(c1cnc(nc1)c1cnccc1)NC1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)NC1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H18N4O/c25-20(24-18-8-7-14-4-1-2-5-15(14)10-18)17-12-22-19(23-13-17)16-6-3-9-21-11-16/h1-6,9,11-13,18H,7-8,10H2,(H,24,25)
• InChIKey: VTQHNSJNVIWMOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.2026005
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6822116
• LogD (pH = 7.4): 2.6904256
• Log P: 2.6905322
• 摩尔折射率: 106.9 cm^3
• 极化性: 36.992424 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: 2.71
• LOG S: -3.92
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 3