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

• ChemBase编号: 650426
• 分子式: C18H23N5OS
• 平均质量: 357.47312
• 单一同位素质量: 357.16233138
• SMILES: n1c(N2CCC(C(=O)N)CC2)cc(nc1SCc1ccc(cc1)C)N
• Canonical SMILES: NC(=O)C1CCN(CC1)c1cc(N)nc(n1)SCc1ccc(cc1)C
• InChI: InChI=1S/C18H23N5OS/c1-12-2-4-13(5-3-12)11-25-18-21-15(19)10-16(22-18)23-8-6-14(7-9-23)17(20)24/h2-5,10,14H,6-9,11H2,1H3,(H2,20,24)(H2,19,21,22)
• InChIKey: RCESSOJGQZKGTE-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)piperidine-4-carboxamide
• IUPAC传统名: 1-(6-amino-2-{[(4-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)piperidine-4-carboxamide
• 别名: 1-{6-amino-2-[(4-methylbenzyl)thio]pyrimidin-4-yl}piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.466135
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5464288
• LogD (pH = 7.4): 2.8916075
• Log P: 3.2250562
• 摩尔折射率: 105.0903 cm^3
• 极化性: 38.616585 Å^3
• 极化表面积: 98.13 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: 2.71
• LOG S: -4.12
• 极化表面积: 98.13 Å^2
• 可自由旋转的化学键: 5