4-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyridin-2-amine

• ChemBase编号: 672492
• 分子式: C18H20N6OS
• 平均质量: 368.456
• 单一同位素质量: 368.14193029
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(C(=O)c2cc(ncc2)N)CCC1
• Canonical SMILES: Nc1nccc(c1)C(=O)N1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C18H20N6OS/c19-16-8-13(3-4-20-16)18(25)24-6-1-2-14(9-24)17-21-5-7-23(17)10-15-11-26-12-22-15/h3-5,7-8,11-12,14H,1-2,6,9-10H2,(H2,19,20)
• InChIKey: XCSWGLAYPFLGKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyridin-2-amine
• IUPAC传统名: 4-{3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}pyridin-2-amine
• 别名: 4-({3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.17531097
• LogD (pH = 7.4): 0.910108
• Log P: 0.9377156
• 摩尔折射率: 101.02 cm^3
• 极化性: 37.455784 Å^3
• 极化表面积: 89.93 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: 1
• Log P: -0.44
• LOG S: -2.82
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 4