N,2-dimethyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)imidazo[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 522857
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: c1(C(=O)N(C2c3c(CCC2)cccc3)C)n2c(nc1C)nccc2
• Canonical SMILES: CN(C(=O)c1c(C)nc2n1cccn2)C1CCCc2c1cccc2
• InChI: InChI=1S/C19H20N4O/c1-13-17(23-12-6-11-20-19(23)21-13)18(24)22(2)16-10-5-8-14-7-3-4-9-15(14)16/h3-4,6-7,9,11-12,16H,5,8,10H2,1-2H3
• InChIKey: RPUAVJBVFCNHMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)imidazo[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N,2-dimethyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)imidazo[1,2-a]pyrimidine-3-carboxamide
• 别名: N,2-dimethyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)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): 1.8698494
• LogD (pH = 7.4): 1.8699237
• Log P: 1.8699247
• 摩尔折射率: 94.9248 cm^3
• 极化性: 35.003647 Å^3
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.57
• LOG S: -3.73
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 2