N-(2-methyl-1-{7-[(2,4,6-trimethoxyphenyl)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: 355199
• 分子式: C26H34N6O4
• 平均质量: 494.58596
• 单一同位素质量: 494.2641536
• SMILES: c1(n2c(nn1)CCN(Cc1c(cc(cc1OC)OC)OC)CC2)C(NC(=O)c1ncccc1)C(C)C
• Canonical SMILES: COc1cc(OC)cc(c1CN1CCc2n(CC1)c(nn2)C(C(C)C)NC(=O)c1ccccn1)OC
• InChI: InChI=1S/C26H34N6O4/c1-17(2)24(28-26(33)20-8-6-7-10-27-20)25-30-29-23-9-11-31(12-13-32(23)25)16-19-21(35-4)14-18(34-3)15-22(19)36-5/h6-8,10,14-15,17,24H,9,11-13,16H2,1-5H3,(H,28,33)
• InChIKey: FUHPRZWZCPFJQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.970299
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.43709153
• LogD (pH = 7.4): 1.8005551
• Log P: 1.9459038
• 摩尔折射率: 137.6033 cm^3
• 极化性: 52.179092 Å^3
• 极化表面积: 103.63 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 1
• Log P: 2.11
• LOG S: -4.21
• 极化表面积: 103.63 Å^2
• 可自由旋转的化学键: 5