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

• ChemBase编号: 374576
• 分子式: C22H32N6O
• 平均质量: 396.52908
• 单一同位素质量: 396.26375967
• SMILES: c1(n2c(nn1)CCN(C/C(=C/C)/C)CC2)C(NC(=O)c1cnccc1)CC(C)C
• Canonical SMILES: C/C=C(/CN1CCc2n(CC1)c(nn2)C(NC(=O)c1cccnc1)CC(C)C)\C
• InChI: InChI=1S/C22H32N6O/c1-5-17(4)15-27-10-8-20-25-26-21(28(20)12-11-27)19(13-16(2)3)24-22(29)18-7-6-9-23-14-18/h5-7,9,14,16,19H,8,10-13,15H2,1-4H3,(H,24,29)/b17-5+
• InChIKey: XIVJTDGUMCLSBE-YAXRCOADSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.786887
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.20884918
• LogD (pH = 7.4): 1.517897
• Log P: 2.0364552
• 摩尔折射率: 117.7693 cm^3
• 极化性: 43.96946 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: 2.24
• LOG S: -4.19
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6