6-[3-(2-phenylethyl)-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: 786548
• 分子式: C19H20N6O3
• 平均质量: 380.4005
• 单一同位素质量: 380.15968853
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N1CCc2n(c(nn2)CCc2ccccc2)CC1
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)N1CCn2c(CC1)nnc2CCc1ccccc1
• InChI: InChI=1S/C19H20N6O3/c26-17-12-14(20-19(28)21-17)18(27)24-9-8-16-23-22-15(25(16)11-10-24)7-6-13-4-2-1-3-5-13/h1-5,12H,6-11H2,(H2,20,21,26,28)
• InChIKey: IRUWJHFWTAYCPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.813691
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.17814021
• LogD (pH = 7.4): -0.19365405
• Log P: -0.17740002
• 摩尔折射率: 103.3915 cm^3
• 极化性: 37.956253 Å^3
• 极化表面积: 109.22 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: 5
• 质子供体: 2
• Log P: -0.2
• LOG S: -3.11
• 极化表面积: 116.74 Å^2
• 可自由旋转的化学键: 4