2-tert-butyl-N-[(3,5-difluoro-4-methoxyphenyl)methyl]-4-hydroxypyrimidine-5-carboxamide

• ChemBase编号: 414447
• 分子式: C17H19F2N3O3
• 平均质量: 351.3478664
• 单一同位素质量: 351.13944792
• SMILES: n1c(c(C(=O)NCc2cc(c(c(c2)F)OC)F)cnc1C(C)(C)C)O
• Canonical SMILES: COc1c(F)cc(cc1F)CNC(=O)c1cnc(nc1O)C(C)(C)C
• InChI: InChI=1S/C17H19F2N3O3/c1-17(2,3)16-21-8-10(15(24)22-16)14(23)20-7-9-5-11(18)13(25-4)12(19)6-9/h5-6,8H,7H2,1-4H3,(H,20,23)(H,21,22,24)
• InChIKey: QYHQBQIVQHCIGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-N-[(3,5-difluoro-4-methoxyphenyl)methyl]-4-hydroxypyrimidine-5-carboxamide
• IUPAC传统名: 2-tert-butyl-N-[(3,5-difluoro-4-methoxyphenyl)methyl]-4-hydroxypyrimidine-5-carboxamide
• 别名: 2-tert-butyl-N-(3,5-difluoro-4-methoxybenzyl)-4-hydroxypyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.883776
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.164147
• LogD (pH = 7.4): 4.164012
• Log P: 4.1641507
• 摩尔折射率: 88.8272 cm^3
• 极化性: 32.718456 Å^3
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.69
• LOG S: -4.06
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 5