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

• ChemBase编号: 795502
• 分子式: C20H18N4O2
• 平均质量: 346.38252
• 单一同位素质量: 346.14297584
• SMILES: n1c(c(C(=O)NC2Cc3c(CC2)cccc3)cnc1c1ncccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1ccccn1)NC1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H18N4O2/c25-19(23-15-9-8-13-5-1-2-6-14(13)11-15)16-12-22-18(24-20(16)26)17-7-3-4-10-21-17/h1-7,10,12,15H,8-9,11H2,(H,23,25)(H,22,24,26)
• InChIKey: ZMFNMBWBTJBYFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.621754
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.074534
• LogD (pH = 7.4): 4.0743165
• Log P: 4.0745697
• 摩尔折射率: 108.8224 cm^3
• 极化性: 37.60054 Å^3
• 极化表面积: 88.0 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: 5
• 质子供体: 2
• Log P: 3.04
• LOG S: -4.32
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 3