4-methyl-2-{1-[2-(methylsulfanyl)pyrimidine-5-carbonyl]piperidin-3-yl}-1H-1,3-benzodiazole

• ChemBase编号: 838185
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(C(=O)c2cnc(nc2)SC)CCC1
• Canonical SMILES: CSc1ncc(cn1)C(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C19H21N5OS/c1-12-5-3-7-15-16(12)23-17(22-15)13-6-4-8-24(11-13)18(25)14-9-20-19(26-2)21-10-14/h3,5,7,9-10,13H,4,6,8,11H2,1-2H3,(H,22,23)
• InChIKey: VCLAETJEUCVRFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-{1-[2-(methylsulfanyl)pyrimidine-5-carbonyl]piperidin-3-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 4-methyl-2-{1-[2-(methylsulfanyl)pyrimidine-5-carbonyl]piperidin-3-yl}-1H-1,3-benzodiazole
• 别名: 4-methyl-2-(1-{[2-(methylthio)-5-pyrimidinyl]carbonyl}-3-piperidinyl)-1H-benzimidazole

理论计算性质

JChem

• LogD (pH = 7.4): 2.9962792
• Log P: 3.003085
• 摩尔折射率: 104.3336 cm^3
• 极化性: 40.444294 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.237623
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6613524

Provided by Chembridge

• Log P: 2.06
• LOG S: -3.64
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1