N-[(1-butylpyrrolidin-3-yl)methyl]-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 522921
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: c1(n2c(nc1C)nccc2)C(=O)NCC1CN(CC1)CCCC
• Canonical SMILES: CCCCN1CCC(C1)CNC(=O)c1c(C)nc2n1cccn2
• InChI: InChI=1S/C17H25N5O/c1-3-4-8-21-10-6-14(12-21)11-19-16(23)15-13(2)20-17-18-7-5-9-22(15)17/h5,7,9,14H,3-4,6,8,10-12H2,1-2H3,(H,19,23)
• InChIKey: AZZKVXDWVJGLNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-butylpyrrolidin-3-yl)methyl]-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[(1-butylpyrrolidin-3-yl)methyl]-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide
• 别名: N-[(1-butylpyrrolidin-3-yl)methyl]-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.804719
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0988615
• LogD (pH = 7.4): -2.0461316
• Log P: 0.3412765
• 摩尔折射率: 92.6766 cm^3
• 极化性: 34.387535 Å^3
• 极化表面积: 62.53 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: 4
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.17
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 6