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

• ChemBase编号: 405009
• 分子式: C18H28N6O2S
• 平均质量: 392.51892
• 单一同位素质量: 392.19944517
• SMILES: c1(n2c(nn1)CCN(Cc1nc(ccc1)C)CC2)C(NS(=O)(=O)C)C(C)C
• Canonical SMILES: CC(C(c1nnc2n1CCN(CC2)Cc1cccc(n1)C)NS(=O)(=O)C)C
• InChI: InChI=1S/C18H28N6O2S/c1-13(2)17(22-27(4,25)26)18-21-20-16-8-9-23(10-11-24(16)18)12-15-7-5-6-14(3)19-15/h5-7,13,17,22H,8-12H2,1-4H3
• InChIKey: VAALGLAMHCQMEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.892325
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1020968
• LogD (pH = 7.4): -0.46135086
• Log P: -0.11322627
• 摩尔折射率: 105.5855 cm^3
• 极化性: 41.112377 Å^3
• 极化表面积: 93.01 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: 8
• 质子供体: 1
• Log P: -0.49
• LOG S: -2.58
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 4