N-(3-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)pyrazine-2-carboxamide

• ChemBase编号: 646217
• 分子式: C16H23N7O
• 平均质量: 329.40012
• 单一同位素质量: 329.19640839
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)c1nccnc1)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCNCC2)NC(=O)c1cnccn1)C
• InChI: InChI=1S/C16H23N7O/c1-11(2)9-12(20-16(24)13-10-18-5-6-19-13)15-22-21-14-3-4-17-7-8-23(14)15/h5-6,10-12,17H,3-4,7-9H2,1-2H3,(H,20,24)
• InChIKey: DCPOQIPHZOBAPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)pyrazine-2-carboxamide
• IUPAC传统名: N-(3-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)pyrazine-2-carboxamide
• 别名: N-[3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.477581
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.568764
• LogD (pH = 7.4): -2.0836132
• Log P: -0.53966093
• 摩尔折射率: 90.8275 cm^3
• 极化性: 34.150135 Å^3
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.23
• LOG S: -3.11
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 5