7-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)-N,N,2-trimethyl-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase编号: 535162
• 分子式: C17H22N6O4
• 平均质量: 374.39438
• 单一同位素质量: 374.17025321
• SMILES: c1(n2c(nc1C)CN(C(=O)c1n(c(=O)n(c(=O)c1)C)C)CC2)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1c(C)nc2n1CCN(C2)C(=O)c1cc(=O)n(c(=O)n1C)C)C
• InChI: InChI=1S/C17H22N6O4/c1-10-14(16(26)19(2)3)23-7-6-22(9-12(23)18-10)15(25)11-8-13(24)21(5)17(27)20(11)4/h8H,6-7,9H2,1-5H3
• InChIKey: VLCKWVQMDPWRCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)-N,N,2-trimethyl-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC传统名: 7-(1,3-dimethyl-2,6-dioxopyrimidine-4-carbonyl)-N,N,2-trimethyl-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• 别名: 7-[(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinyl)carbonyl]-N,N,2-trimethyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.0780702
• LogD (pH = 7.4): -2.0594614
• Log P: -2.0592184
• 摩尔折射率: 97.8465 cm^3
• 极化性: 35.93086 Å^3
• 极化表面积: 99.06 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.64
• LOG S: -1.84
• 极化表面积: 102.44 Å^2
• 可自由旋转的化学键: 2