2-tert-butyl-4-hydroxy-N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 324535
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CCNC(=O)c1c(nc(nc1)C(C)(C)C)O
• Canonical SMILES: O=C(c1cnc(nc1O)C(C)(C)C)NCCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C19H21N5O3/c1-19(2,3)18-21-10-12(17(27)24-18)15(25)20-9-8-14-22-13-7-5-4-6-11(13)16(26)23-14/h4-7,10H,8-9H2,1-3H3,(H,20,25)(H,21,24,27)(H,22,23,26)
• InChIKey: LVWXYEBEXTYHIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-4-hydroxy-N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-tert-butyl-4-hydroxy-N-[2-(4-oxo-3H-quinazolin-2-yl)ethyl]pyrimidine-5-carboxamide
• 别名: 2-tert-butyl-4-hydroxy-N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.853996
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.8616397
• LogD (pH = 7.4): 2.863719
• Log P: 2.864914
• 摩尔折射率: 102.8488 cm^3
• 极化性: 37.252136 Å^3
• 极化表面积: 116.57 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: 3
• Log P: 1.44
• LOG S: -3.11
• 极化表面积: 120.86 Å^2
• 可自由旋转的化学键: 5