4-ethyl-5-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine-1-carbonyl)-1,3-thiazol-2-amine

• ChemBase编号: 789617
• 分子式: C18H26N6OS
• 平均质量: 374.50364
• 单一同位素质量: 374.18888048
• SMILES: c1(C(=O)N2CCC(c3n4c(nn3)CCCCC4)CC2)c(nc(s1)N)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1CCC(CC1)c1nnc2n1CCCCC2)N
• InChI: InChI=1S/C18H26N6OS/c1-2-13-15(26-18(19)20-13)17(25)23-10-7-12(8-11-23)16-22-21-14-6-4-3-5-9-24(14)16/h12H,2-11H2,1H3,(H2,19,20)
• InChIKey: OLRFGKPQEZNRCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-5-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine-1-carbonyl)-1,3-thiazol-2-amine
• IUPAC传统名: 4-ethyl-5-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine-1-carbonyl)-1,3-thiazol-2-amine
• 别名: 4-ethyl-5-{[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-1-piperidinyl]carbonyl}-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 15.810733
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5239093
• LogD (pH = 7.4): 1.5263951
• Log P: 1.5264268
• 摩尔折射率: 104.157 cm^3
• 极化性: 38.076797 Å^3
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.51
• LOG S: -2.37
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 3