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

• ChemBase编号: 454004
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)c1c(cc(cc1C)C)C)C(C)C
• Canonical SMILES: CC(C(c1nnc2n1CCNCC2)NC(=O)c1c(C)cc(cc1C)C)C
• InChI: InChI=1S/C20H29N5O/c1-12(2)18(19-24-23-16-6-7-21-8-9-25(16)19)22-20(26)17-14(4)10-13(3)11-15(17)5/h10-12,18,21H,6-9H2,1-5H3,(H,22,26)
• InChIKey: PSLDADPNSFWPTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.819346
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.34554908
• LogD (pH = 7.4): 1.1397043
• Log P: 2.683483
• 摩尔折射率: 105.9589 cm^3
• 极化性: 39.3526 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.53
• LOG S: -3.95
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 4