N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)imidazo[1,2-a]pyrimidine-2-carboxamide

• ChemBase编号: 388872
• 分子式: C16H18N6O
• 平均质量: 310.35372
• 单一同位素质量: 310.15420923
• SMILES: c1(nc2n(c1)cccn2)C(=O)NCC1(Cn2c(ncc2)C)CC1
• Canonical SMILES: O=C(c1cn2c(n1)nccc2)NCC1(CC1)Cn1ccnc1C
• InChI: InChI=1S/C16H18N6O/c1-12-17-6-8-22(12)11-16(3-4-16)10-19-14(23)13-9-21-7-2-5-18-15(21)20-13/h2,5-9H,3-4,10-11H2,1H3,(H,19,23)
• InChIKey: ZFGTZHDKIGHDGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)imidazo[1,2-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-({1-[(2-methylimidazol-1-yl)methyl]cyclopropyl}methyl)imidazo[1,2-a]pyrimidine-2-carboxamide
• 别名: N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)imidazo[1,2-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.446232
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1470032
• LogD (pH = 7.4): -0.37799612
• Log P: -0.13463779
• 摩尔折射率: 86.5964 cm^3
• 极化性: 31.927853 Å^3
• 极化表面积: 77.11 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: 4
• 质子供体: 1
• Log P: -0.22
• LOG S: -2.59
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 5