N,1,3-trimethyl-2,6-dioxo-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 762582
• 分子式: C18H18N4O3S
• 平均质量: 370.42552
• 单一同位素质量: 370.10996146
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N(Cc1nc(sc1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1cc(=O)n(c(=O)n1C)C)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C18H18N4O3S/c1-20(17(24)14-9-15(23)22(3)18(25)21(14)2)10-13-11-26-16(19-13)12-7-5-4-6-8-12/h4-9,11H,10H2,1-3H3
• InChIKey: NCVQFJBIQMHZKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1,3-trimethyl-2,6-dioxo-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N,1,3-trimethyl-2,6-dioxo-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrimidine-4-carboxamide
• 别名: N,1,3-trimethyl-2,6-dioxo-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3494973
• LogD (pH = 7.4): 1.3496038
• Log P: 1.3496052
• 摩尔折射率: 109.084 cm^3
• 极化性: 37.642227 Å^3
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.16
• LOG S: -3.75
• 极化表面积: 77.2 Å^2
• 可自由旋转的化学键: 4