N-cyclopentyl-2-cyclopropyl-4-methyl-N-[(5-methylthiophen-2-yl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 489454
• 分子式: C20H25N3OS
• 平均质量: 355.497
• 单一同位素质量: 355.17183344
• SMILES: C(=O)(c1c(nc(nc1)C1CC1)C)N(Cc1sc(cc1)C)C1CCCC1
• Canonical SMILES: Cc1ccc(s1)CN(C(=O)c1cnc(nc1C)C1CC1)C1CCCC1
• InChI: InChI=1S/C20H25N3OS/c1-13-7-10-17(25-13)12-23(16-5-3-4-6-16)20(24)18-11-21-19(15-8-9-15)22-14(18)2/h7,10-11,15-16H,3-6,8-9,12H2,1-2H3
• InChIKey: BDFIGAYSZMPFRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-cyclopropyl-4-methyl-N-[(5-methylthiophen-2-yl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: N-cyclopentyl-2-cyclopropyl-4-methyl-N-[(5-methylthiophen-2-yl)methyl]pyrimidine-5-carboxamide
• 别名: N-cyclopentyl-2-cyclopropyl-4-methyl-N-[(5-methyl-2-thienyl)methyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.3060045
• LogD (pH = 7.4): 4.306097
• Log P: 4.3060985
• 摩尔折射率: 101.1812 cm^3
• 极化性: 38.188255 Å^3
• 极化表面积: 46.09 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: 0
• Log P: 2.94
• LOG S: -4.3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5