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

• ChemBase编号: 750709
• 分子式: C20H18N4O2
• 平均质量: 346.38252
• 单一同位素质量: 346.14297584
• SMILES: n1c(c(C(=O)N[C@@H]2c3c(CCC2)cccc3)cnc1c1ccncc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1ccncc1)N[C@H]1CCCc2c1cccc2
• InChI: InChI=1S/C20H18N4O2/c25-19(23-17-7-3-5-13-4-1-2-6-15(13)17)16-12-22-18(24-20(16)26)14-8-10-21-11-9-14/h1-2,4,6,8-12,17H,3,5,7H2,(H,23,25)(H,22,24,26)/t17-/m0/s1
• InChIKey: LHQGFRRJWBQNBG-KRWDZBQOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.778083
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.8317215
• LogD (pH = 7.4): 3.8331983
• Log P: 3.8333962
• 摩尔折射率: 109.0404 cm^3
• 极化性: 37.514328 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: 2.83
• LOG S: -4.14
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 3