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

• ChemBase编号: 375800
• 分子式: C19H25N5OS
• 平均质量: 371.4997
• 单一同位素质量: 371.17798145
• SMILES: n1c(N2CC(C(=O)NCC)CC2)cc(nc1SCc1ccc(cc1)C)N
• Canonical SMILES: CCNC(=O)C1CCN(C1)c1cc(N)nc(n1)SCc1ccc(cc1)C
• InChI: InChI=1S/C19H25N5OS/c1-3-21-18(25)15-8-9-24(11-15)17-10-16(20)22-19(23-17)26-12-14-6-4-13(2)5-7-14/h4-7,10,15H,3,8-9,11-12H2,1-2H3,(H,21,25)(H2,20,22,23)
• InChIKey: LCSYNVWJOOTEKN-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-ethylpyrrolidine-3-carboxamide
• IUPAC传统名: 1-(6-amino-2-{[(4-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)-N-ethylpyrrolidine-3-carboxamide
• 别名: 1-{6-amino-2-[(4-methylbenzyl)thio]pyrimidin-4-yl}-N-ethylpyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.101415
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.841723
• LogD (pH = 7.4): 3.1871345
• Log P: 3.516879
• 摩尔折射率: 109.9806 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.98
• LOG S: -4.45
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 6