N-cyclopropyl-2-(ethylamino)-N-{[4-(methylsulfanyl)phenyl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 736815
• 分子式: C18H22N4OS
• 平均质量: 342.45848
• 单一同位素质量: 342.15143234
• SMILES: C(=O)(N(C1CC1)Cc1ccc(SC)cc1)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N(C1CC1)Cc1ccc(cc1)SC
• InChI: InChI=1S/C18H22N4OS/c1-3-19-18-20-10-14(11-21-18)17(23)22(15-6-7-15)12-13-4-8-16(24-2)9-5-13/h4-5,8-11,15H,3,6-7,12H2,1-2H3,(H,19,20,21)
• InChIKey: ANBYHCRMPPRRRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-(ethylamino)-N-{[4-(methylsulfanyl)phenyl]methyl}pyrimidine-5-carboxamide
• IUPAC传统名: N-cyclopropyl-2-(ethylamino)-N-{[4-(methylsulfanyl)phenyl]methyl}pyrimidine-5-carboxamide
• 别名: N-cyclopropyl-2-(ethylamino)-N-[4-(methylthio)benzyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.315214
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6742682
• LogD (pH = 7.4): 2.6743536
• Log P: 2.6743548
• 摩尔折射率: 101.0652 cm^3
• 极化性: 37.308712 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.27
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7