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

• ChemBase编号: 522811
• 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)C1CCN(C(=O)c2cnc(nc2)SC)CC1
• Canonical SMILES: CSc1ncc(cn1)C(=O)N1CCC(CC1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C19H21N5OS/c1-12-4-3-5-15-16(12)23-17(22-15)13-6-8-24(9-7-13)18(25)14-10-20-19(26-2)21-11-14/h3-5,10-11,13H,6-9H2,1-2H3,(H,22,23)
• InChIKey: BYRJKVAXDKQWPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.265123
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4917283
• LogD (pH = 7.4): 2.8399546
• Log P: 2.8471775
• 摩尔折射率: 104.4876 cm^3
• 极化性: 40.444374 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.6
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3