N-cyclopropyl-2-methyl-N-[(3-methylthiophen-2-yl)methyl]imidazo[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 447072
• 分子式: C17H18N4OS
• 平均质量: 326.41602
• 单一同位素质量: 326.12013222
• SMILES: c1(C(=O)N(Cc2c(ccs2)C)C2CC2)n2c(nc1C)nccc2
• Canonical SMILES: O=C(c1c(C)nc2n1cccn2)N(C1CC1)Cc1sccc1C
• InChI: InChI=1S/C17H18N4OS/c1-11-6-9-23-14(11)10-21(13-4-5-13)16(22)15-12(2)19-17-18-7-3-8-20(15)17/h3,6-9,13H,4-5,10H2,1-2H3
• InChIKey: ZNWLFFXYWIYXMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-methyl-N-[(3-methylthiophen-2-yl)methyl]imidazo[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-2-methyl-N-[(3-methylthiophen-2-yl)methyl]imidazo[1,2-a]pyrimidine-3-carboxamide
• 别名: N-cyclopropyl-2-methyl-N-[(3-methyl-2-thienyl)methyl]imidazo[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7729243
• LogD (pH = 7.4): 1.7729981
• Log P: 1.772999
• 摩尔折射率: 91.8853 cm^3
• 极化性: 33.67464 Å^3
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.06
• LOG S: -3.34
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 4