N-(2-{7-[(2E)-4-methylpent-2-en-1-yl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)pyridine-3-carboxamide

• ChemBase编号: 320350
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: n12c(nnc1CCNC(=O)c1cnccc1)CCN(CC2)C/C=C/C(C)C
• Canonical SMILES: CC(/C=C/CN1CCc2n(CC1)c(nn2)CCNC(=O)c1cccnc1)C
• InChI: InChI=1S/C20H28N6O/c1-16(2)5-4-11-25-12-8-19-24-23-18(26(19)14-13-25)7-10-22-20(27)17-6-3-9-21-15-17/h3-6,9,15-16H,7-8,10-14H2,1-2H3,(H,22,27)/b5-4+
• InChIKey: ATXPIDOTKXYXNK-SNAWJCMRSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{7-[(2E)-4-methylpent-2-en-1-yl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)pyridine-3-carboxamide
• IUPAC传统名: N-(2-{7-[(2E)-4-methylpent-2-en-1-yl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)pyridine-3-carboxamide
• 别名: N-(2-{7-[(2E)-4-methyl-2-penten-1-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.841566
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1855657
• LogD (pH = 7.4): 0.50523496
• Log P: 0.93882
• 摩尔折射率: 109.1688 cm^3
• 极化性: 40.28943 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.75
• LOG S: -4.26
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6