2,2-dimethyl-N-(3-{[methyl({2-[(4-methylphenyl)sulfanyl]ethyl})amino]methyl}pyridin-2-yl)propanamide

• ChemBase编号: 352408
• 分子式: C21H29N3OS
• 平均质量: 371.53946
• 单一同位素质量: 371.20313356
• SMILES: N(c1c(CN(CCSc2ccc(cc2)C)C)cccn1)C(=O)C(C)(C)C
• Canonical SMILES: CN(Cc1cccnc1NC(=O)C(C)(C)C)CCSc1ccc(cc1)C
• InChI: InChI=1S/C21H29N3OS/c1-16-8-10-18(11-9-16)26-14-13-24(5)15-17-7-6-12-22-19(17)23-20(25)21(2,3)4/h6-12H,13-15H2,1-5H3,(H,22,23,25)
• InChIKey: IRDLHDNEDXFDJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-N-(3-{[methyl({2-[(4-methylphenyl)sulfanyl]ethyl})amino]methyl}pyridin-2-yl)propanamide
• IUPAC传统名: 2,2-dimethyl-N-(3-{[methyl({2-[(4-methylphenyl)sulfanyl]ethyl})amino]methyl}pyridin-2-yl)propanamide
• 别名: 2,2-dimethyl-N-{3-[(methyl{2-[(4-methylphenyl)thio]ethyl}amino)methyl]pyridin-2-yl}propanamide

理论计算性质

JChem

• Acid pKa: 11.850892
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9735358
• LogD (pH = 7.4): 4.630073
• Log P: 5.0123487
• 摩尔折射率: 113.415 cm^3
• 极化性: 43.146507 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.93
• LOG S: -5.26
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 8