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

• ChemBase编号: 384824
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c1(n2c(nn1)CCN(Cc1nc(ccc1)C)CC2)C(NC(=O)C(C)C)C
• Canonical SMILES: O=C(C(C)C)NC(c1nnc2n1CCN(CC2)Cc1cccc(n1)C)C
• InChI: InChI=1S/C19H28N6O/c1-13(2)19(26)21-15(4)18-23-22-17-8-9-24(10-11-25(17)18)12-16-7-5-6-14(3)20-16/h5-7,13,15H,8-12H2,1-4H3,(H,21,26)
• InChIKey: MNJVCILTCMDRGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.856027
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2413262
• LogD (pH = 7.4): 0.40081528
• Log P: 0.74776185
• 摩尔折射率: 102.1903 cm^3
• 极化性: 38.827156 Å^3
• 极化表面积: 75.94 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: 1
• Log P: -0.44
• LOG S: -3.25
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4