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

• ChemBase编号: 467063
• 分子式: C27H36N6O
• 平均质量: 460.61434
• 单一同位素质量: 460.2950598
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccc(CC(C)C)cc1)C(NC(=O)c1ncccc1)C(C)C
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCc2n(CC1)c(nn2)C(C(C)C)NC(=O)c1ccccn1)C
• InChI: InChI=1S/C27H36N6O/c1-19(2)17-21-8-10-22(11-9-21)18-32-14-12-24-30-31-26(33(24)16-15-32)25(20(3)4)29-27(34)23-7-5-6-13-28-23/h5-11,13,19-20,25H,12,14-18H2,1-4H3,(H,29,34)
• InChIKey: ATYIVIIOJOCBFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.401425
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.639947
• LogD (pH = 7.4): 3.404447
• Log P: 4.108495
• 摩尔折射率: 137.0055 cm^3
• 极化性: 51.889614 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.07
• LOG S: -5.57
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6