N-[(1-benzyl-1H-imidazol-2-yl)methyl]-N,1,3-trimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 758013
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N(Cc1n(ccn1)Cc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1cc(=O)n(c(=O)n1C)C)Cc1nccn1Cc1ccccc1
• InChI: InChI=1S/C19H21N5O3/c1-21(18(26)15-11-17(25)23(3)19(27)22(15)2)13-16-20-9-10-24(16)12-14-7-5-4-6-8-14/h4-11H,12-13H2,1-3H3
• InChIKey: OEHIVWYHQSDUPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-benzyl-1H-imidazol-2-yl)methyl]-N,1,3-trimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-[(1-benzylimidazol-2-yl)methyl]-N,1,3-trimethyl-2,6-dioxopyrimidine-4-carboxamide
• 别名: N-[(1-benzyl-1H-imidazol-2-yl)methyl]-N,1,3-trimethyl-2,6-dioxo-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): -0.024348237
• LogD (pH = 7.4): 0.4722275
• Log P: 0.48741588
• 摩尔折射率: 101.0873 cm^3
• 极化性: 37.75904 Å^3
• 极化表面积: 78.75 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: 4
• 质子供体: 0
• Log P: 1.1
• LOG S: -2.82
• 极化表面积: 82.13 Å^2
• 可自由旋转的化学键: 5