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

• ChemBase编号: 692923
• 分子式: C18H26N6O2S2
• 平均质量: 422.56804
• 单一同位素质量: 422.1558661
• SMILES: n12c(nnc1CCNC(=O)C(C)C)CCN(C(=O)CSc1nc(cs1)C)CC2
• Canonical SMILES: O=C(C(C)C)NCCc1nnc2n1CCN(CC2)C(=O)CSc1scc(n1)C
• InChI: InChI=1S/C18H26N6O2S2/c1-12(2)17(26)19-6-4-14-21-22-15-5-7-23(8-9-24(14)15)16(25)11-28-18-20-13(3)10-27-18/h10,12H,4-9,11H2,1-3H3,(H,19,26)
• InChIKey: JVEDZJCSFNXQPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[2-(7-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}-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-[2-(7-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]propanamide
• 别名: 2-methyl-N-[2-(7-{[(4-methyl-1,3-thiazol-2-yl)thio]acetyl}-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: 15.326283
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.38901043
• LogD (pH = 7.4): 0.3891314
• Log P: 0.38913295
• 摩尔折射率: 111.8206 cm^3
• 极化性: 42.337566 Å^3
• 极化表面积: 93.01 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: 6
• 质子供体: 1
• Log P: -0.49
• LOG S: -4.52
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 6