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

• ChemBase编号: 767230
• 分子式: C17H22N6O3
• 平均质量: 358.39498
• 单一同位素质量: 358.17533859
• SMILES: n12c(nnc1CCCCC2)C1CCN(C(=O)c2cc(=O)[nH]c(=O)[nH]2)CC1
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)N1CCC(CC1)c1nnc2n1CCCCC2
• InChI: InChI=1S/C17H22N6O3/c24-14-10-12(18-17(26)19-14)16(25)22-8-5-11(6-9-22)15-21-20-13-4-2-1-3-7-23(13)15/h10-11H,1-9H2,(H2,18,19,24,26)
• InChIKey: BIYDEPMHBWHCRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.813904
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.81124055
• LogD (pH = 7.4): -0.82677466
• Log P: -0.8105287
• 摩尔折射率: 95.7328 cm^3
• 极化性: 35.04403 Å^3
• 极化表面积: 109.22 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: 2
• Log P: -0.68
• LOG S: -2.54
• 极化表面积: 116.74 Å^2
• 可自由旋转的化学键: 2