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

• ChemBase编号: 367282
• 分子式: C19H22N6OS
• 平均质量: 382.48258
• 单一同位素质量: 382.15758035
• SMILES: c1(nc(sc1)NC)C(=O)N1CCC(c2n(ccn2)Cc2ncccc2)CC1
• Canonical SMILES: CNc1scc(n1)C(=O)N1CCC(CC1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C19H22N6OS/c1-20-19-23-16(13-27-19)18(26)24-9-5-14(6-10-24)17-22-8-11-25(17)12-15-4-2-3-7-21-15/h2-4,7-8,11,13-14H,5-6,9-10,12H2,1H3,(H,20,23)
• InChIKey: MHYAECBPKXCWHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.208252
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8049937
• LogD (pH = 7.4): 1.5302536
• Log P: 1.559155
• 摩尔折射率: 105.4552 cm^3
• 极化性: 39.30104 Å^3
• 极化表面积: 75.94 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: 4
• 质子供体: 1
• Log P: -0.78
• LOG S: -1.33
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5