N-(2H-1,3-benzodioxol-5-ylmethyl)-2-tert-butyl-N-cyclopropyl-4-hydroxypyrimidine-5-carboxamide

• ChemBase编号: 551816
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: C(=O)(c1c(nc(nc1)C(C)(C)C)O)N(C1CC1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1cnc(nc1O)C(C)(C)C)N(C1CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H23N3O4/c1-20(2,3)19-21-9-14(17(24)22-19)18(25)23(13-5-6-13)10-12-4-7-15-16(8-12)27-11-26-15/h4,7-9,13H,5-6,10-11H2,1-3H3,(H,21,22,24)
• InChIKey: RIMAZWNOFKQYDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-tert-butyl-N-cyclopropyl-4-hydroxypyrimidine-5-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-tert-butyl-N-cyclopropyl-4-hydroxypyrimidine-5-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-2-tert-butyl-N-cyclopropyl-4-hydroxypyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.87485
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.4247594
• LogD (pH = 7.4): 4.424621
• Log P: 4.4247627
• 摩尔折射率: 99.806 cm^3
• 极化性: 38.001995 Å^3
• 极化表面积: 84.78 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: 6
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.51
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 5