5-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-N,4-dimethyl-1,3-thiazol-2-amine

• ChemBase编号: 376886
• 分子式: C17H25N5O2S
• 平均质量: 363.4777
• 单一同位素质量: 363.17289607
• SMILES: c1(C(=O)N2CC(c3n(ccn3)CCOC)CCC2)c(nc(s1)NC)C
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)c1sc(nc1C)NC
• InChI: InChI=1S/C17H25N5O2S/c1-12-14(25-17(18-2)20-12)16(23)22-7-4-5-13(11-22)15-19-6-8-21(15)9-10-24-3/h6,8,13H,4-5,7,9-11H2,1-3H3,(H,18,20)
• InChIKey: KRNBGDBYBIUIBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-N,4-dimethyl-1,3-thiazol-2-amine
• IUPAC传统名: 5-{3-[1-(2-methoxyethyl)imidazol-2-yl]piperidine-1-carbonyl}-N,4-dimethyl-1,3-thiazol-2-amine
• 别名: 5-({3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)-N,4-dimethyl-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 15.841116
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.29898173
• LogD (pH = 7.4): 0.92995054
• Log P: 0.9577736
• 摩尔折射率: 99.1588 cm^3
• 极化性: 36.77643 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.55
• LOG S: -2.69
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6