N-[2-(4-methoxybenzenesulfonamido)ethyl]-4,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 458506
• 分子式: C16H22N4O5S
• 平均质量: 382.43468
• 单一同位素质量: 382.13109082
• SMILES: C1(=C(NC(=O)NC1C)C)C(=O)NCCNS(=O)(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NCCNC(=O)C1=C(C)NC(=O)NC1C
• InChI: InChI=1S/C16H22N4O5S/c1-10-14(11(2)20-16(22)19-10)15(21)17-8-9-18-26(23,24)13-6-4-12(25-3)5-7-13/h4-7,10,18H,8-9H2,1-3H3,(H,17,21)(H2,19,20,22)
• InChIKey: ODPLAGNSRHNMHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxybenzenesulfonamido)ethyl]-4,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(4-methoxybenzenesulfonamido)ethyl]-4,6-dimethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
• 别名: N-(2-{[(4-methoxyphenyl)sulfonyl]amino}ethyl)-4,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.445943
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.97291315
• LogD (pH = 7.4): -0.97325426
• Log P: -0.97290826
• 摩尔折射率: 96.3779 cm^3
• 极化性: 37.39171 Å^3
• 极化表面积: 125.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: 1.26
• LOG S: -3.06
• 极化表面积: 125.63 Å^2
• 可自由旋转的化学键: 6