1-(6-amino-2-{[(4-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)-N-methylpiperidine-3-carboxamide

• ChemBase编号: 325396
• 分子式: C19H25N5OS
• 平均质量: 371.4997
• 单一同位素质量: 371.17798145
• SMILES: n1c(N2CC(C(=O)NC)CCC2)cc(nc1SCc1ccc(cc1)C)N
• Canonical SMILES: CNC(=O)C1CCCN(C1)c1cc(N)nc(n1)SCc1ccc(cc1)C
• InChI: InChI=1S/C19H25N5OS/c1-13-5-7-14(8-6-13)12-26-19-22-16(20)10-17(23-19)24-9-3-4-15(11-24)18(25)21-2/h5-8,10,15H,3-4,9,11-12H2,1-2H3,(H,21,25)(H2,20,22,23)
• InChIKey: TWQGLVUECJMZIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-amino-2-{[(4-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)-N-methylpiperidine-3-carboxamide
• IUPAC传统名: 1-(6-amino-2-{[(4-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)-N-methylpiperidine-3-carboxamide
• 别名: 1-{6-amino-2-[(4-methylbenzyl)thio]pyrimidin-4-yl}-N-methylpiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.213198
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.929364
• LogD (pH = 7.4): 3.2747684
• Log P: 3.6046398
• 摩尔折射率: 109.833 cm^3
• 极化性: 40.456852 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.93
• LOG S: -4.41
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5