1-[2-oxo-2-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)ethyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 318760
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: n12c(nnc1CCCCC2)C1CCN(C(=O)Cn2c(=O)[nH]c(=O)cc2)CC1
• Canonical SMILES: O=c1ccn(c(=O)[nH]1)CC(=O)N1CCC(CC1)c1nnc2n1CCCCC2
• InChI: InChI=1S/C18H24N6O3/c25-15-7-11-23(18(27)19-15)12-16(26)22-9-5-13(6-10-22)17-21-20-14-4-2-1-3-8-24(14)17/h7,11,13H,1-6,8-10,12H2,(H,19,25,27)
• InChIKey: AIMANYRFVFUPTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-oxo-2-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)ethyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-[2-oxo-2-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)ethyl]-3H-pyrimidine-2,4-dione
• 别名: 1-{2-oxo-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-1-piperidinyl]ethyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.746826
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7370231
• LogD (pH = 7.4): -0.7384296
• Log P: -0.7364958
• 摩尔折射率: 99.4088 cm^3
• 极化性: 36.87108 Å^3
• 极化表面积: 100.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.46
• LOG S: -2.83
• 极化表面积: 105.88 Å^2
• 可自由旋转的化学键: 3