dimethyl[2-(2-{1-[2-(methylsulfanyl)pyrimidine-5-carbonyl]piperidin-4-yl}-1H-imidazol-1-yl)ethyl]amine

• ChemBase编号: 500798
• 分子式: C18H26N6OS
• 平均质量: 374.50364
• 单一同位素质量: 374.18888048
• SMILES: c1(n(ccn1)CCN(C)C)C1CCN(C(=O)c2cnc(nc2)SC)CC1
• Canonical SMILES: CSc1ncc(cn1)C(=O)N1CCC(CC1)c1nccn1CCN(C)C
• InChI: InChI=1S/C18H26N6OS/c1-22(2)10-11-23-9-6-19-16(23)14-4-7-24(8-5-14)17(25)15-12-20-18(26-3)21-13-15/h6,9,12-14H,4-5,7-8,10-11H2,1-3H3
• InChIKey: UFPRBUANHCDYFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[2-(2-{1-[2-(methylsulfanyl)pyrimidine-5-carbonyl]piperidin-4-yl}-1H-imidazol-1-yl)ethyl]amine
• IUPAC传统名: dimethyl[2-(2-{1-[2-(methylsulfanyl)pyrimidine-5-carbonyl]piperidin-4-yl}imidazol-1-yl)ethyl]amine
• 别名: N,N-dimethyl-2-[2-(1-{[2-(methylthio)-5-pyrimidinyl]carbonyl}-4-piperidinyl)-1H-imidazol-1-yl]ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.3247902
• LogD (pH = 7.4): -0.35985318
• Log P: 1.1713486
• 摩尔折射率: 106.4065 cm^3
• 极化性: 40.002453 Å^3
• 极化表面积: 67.15 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: 5
• 质子供体: 0
• Log P: 0.06
• LOG S: -3.29
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6