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

• ChemBase编号: 457530
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: n1c(c(C(=O)NC2Cc3c(CC2)cccc3)cnc1C(C)(C)C)O
• Canonical SMILES: O=C(c1cnc(nc1O)C(C)(C)C)NC1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H23N3O2/c1-19(2,3)18-20-11-15(17(24)22-18)16(23)21-14-9-8-12-6-4-5-7-13(12)10-14/h4-7,11,14H,8-10H2,1-3H3,(H,21,23)(H,20,22,24)
• InChIKey: PRDQZTNIMVOPEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 10.888904
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.8534265
• LogD (pH = 7.4): 4.853293
• Log P: 4.85343
• 摩尔折射率: 94.267 cm^3
• 极化性: 35.500385 Å^3
• 极化表面积: 75.11 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 2
• Log P: 3.47
• LOG S: -4.54
• 极化表面积: 75.11 Å^2