5-(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: 756628
• 分子式: C17H22N6O3
• 平均质量: 358.39498
• 单一同位素质量: 358.17533859
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)C(=O)N1CCC(c2n3c(nn2)CCCCC3)CC1
• Canonical SMILES: O=c1[nH]cc(c(=O)[nH]1)C(=O)N1CCC(CC1)c1nnc2n1CCCCC2
• InChI: InChI=1S/C17H22N6O3/c24-15-12(10-18-17(26)19-15)16(25)22-8-5-11(6-9-22)14-21-20-13-4-2-1-3-7-23(13)14/h10-11H,1-9H2,(H2,18,19,24,26)
• InChIKey: KNVHIVIOJFZGSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(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: 5-(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: 5-{[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]carbonyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 8.973793
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8515594
• LogD (pH = 7.4): -0.86222196
• Log P: -0.8509121
• 摩尔折射率: 94.5018 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