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

• ChemBase编号: 722889
• 分子式: C16H25N7OS
• 平均质量: 363.481
• 单一同位素质量: 363.18412946
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)c1c(nc(s1)N)CC)C(C)C
• Canonical SMILES: CCc1nc(sc1C(=O)NC(c1nnc2n1CCNCC2)C(C)C)N
• InChI: InChI=1S/C16H25N7OS/c1-4-10-13(25-16(17)19-10)15(24)20-12(9(2)3)14-22-21-11-5-6-18-7-8-23(11)14/h9,12,18H,4-8H2,1-3H3,(H2,17,19)(H,20,24)
• InChIKey: JBQVXDIZVNGKRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.315466
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.4094248
• LogD (pH = 7.4): -0.9221234
• Log P: 0.6216809
• 摩尔折射率: 99.2199 cm^3
• 极化性: 36.657837 Å^3
• 极化表面积: 110.75 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: 5
• 质子供体: 3
• Log P: 0.3
• LOG S: -3.42
• 极化表面积: 110.75 Å^2
• 可自由旋转的化学键: 5