5-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 489526
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: c1(C(=O)N2CCc3n(c(nn3)CCc3ccccc3)CC2)c(=O)[nH]cnc1
• Canonical SMILES: O=C(c1cnc[nH]c1=O)N1CCc2n(CC1)c(nn2)CCc1ccccc1
• InChI: InChI=1S/C19H20N6O2/c26-18-15(12-20-13-21-18)19(27)24-9-8-17-23-22-16(25(17)11-10-24)7-6-14-4-2-1-3-5-14/h1-5,12-13H,6-11H2,(H,20,21,26)
• InChIKey: YPZOBUMHDLXMDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.153479
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.07910583
• LogD (pH = 7.4): 0.07299647
• Log P: 0.07972491
• 摩尔折射率: 101.0504 cm^3
• 极化性: 37.43548 Å^3
• 极化表面积: 92.48 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: 1
• Log P: -0.87
• LOG S: -2.42
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 4