4-methyl-5-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyrimidine

• ChemBase编号: 591301
• 分子式: C18H20N6OS
• 平均质量: 368.456
• 单一同位素质量: 368.14193029
• SMILES: C(=O)(c1c(ncnc1)C)N1CCC(c2n(Cc3ncsc3)ccn2)CC1
• Canonical SMILES: Cc1ncncc1C(=O)N1CCC(CC1)c1nccn1Cc1ncsc1
• InChI: InChI=1S/C18H20N6OS/c1-13-16(8-19-11-21-13)18(25)23-5-2-14(3-6-23)17-20-4-7-24(17)9-15-10-26-12-22-15/h4,7-8,10-12,14H,2-3,5-6,9H2,1H3
• InChIKey: XELIBZSWHNHNBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.21327266
• LogD (pH = 7.4): 0.41441548
• Log P: 0.4418088
• 摩尔折射率: 99.5728 cm^3
• 极化性: 37.201286 Å^3
• 极化表面积: 76.8 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: 5
• 质子供体: 0
• Log P: -0.97
• LOG S: -2.37
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 4