1,3-dimethyl-6-{3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 673091
• 分子式: C19H20N6O3
• 平均质量: 380.4005
• 单一同位素质量: 380.15968853
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1CCc2n(c(nn2)c2ccccc2)CC1
• Canonical SMILES: O=c1cc(C(=O)N2CCn3c(CC2)nnc3c2ccccc2)n(c(=O)n1C)C
• InChI: InChI=1S/C19H20N6O3/c1-22-14(12-16(26)23(2)19(22)28)18(27)24-9-8-15-20-21-17(25(15)11-10-24)13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3
• InChIKey: YYXYTEXXAGFIMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-6-{3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1,3-dimethyl-6-{3-phenyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}pyrimidine-2,4-dione
• 别名: 1,3-dimethyl-6-[(3-phenyl-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)carbonyl]-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.10739582
• LogD (pH = 7.4): -0.10725268
• Log P: -0.107250854
• 摩尔折射率: 114.5229 cm^3
• 极化性: 38.755005 Å^3
• 极化表面积: 91.64 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: 0.9
• LOG S: -2.74
• 极化表面积: 95.02 Å^2
• 可自由旋转的化学键: 2