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

• ChemBase编号: 391744
• 分子式: C21H32N6O
• 平均质量: 384.51838
• 单一同位素质量: 384.26375967
• SMILES: n12c(nnc1CCNC(=O)C(C)C)CCN(CC2)Cc1ccc(N(C)C)cc1
• Canonical SMILES: O=C(C(C)C)NCCc1nnc2n1CCN(CC2)Cc1ccc(cc1)N(C)C
• InChI: InChI=1S/C21H32N6O/c1-16(2)21(28)22-11-9-19-23-24-20-10-12-26(13-14-27(19)20)15-17-5-7-18(8-6-17)25(3)4/h5-8,16H,9-15H2,1-4H3,(H,22,28)
• InChIKey: AOYYEBKHGPRDPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.561762
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0746456
• LogD (pH = 7.4): 0.7662007
• Log P: 1.5288845
• 摩尔折射率: 114.912 cm^3
• 极化性: 42.779816 Å^3
• 极化表面积: 66.29 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: 5
• 质子供体: 1
• Log P: 0.09
• LOG S: -3.89
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5