N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)imidazo[1,2-a]pyrimidine-2-carboxamide

• ChemBase编号: 593047
• 分子式: C17H16N4O2
• 平均质量: 308.33454
• 单一同位素质量: 308.12732577
• SMILES: c1(nc2n(c1)cccn2)C(=O)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(c1cn2c(n1)nccc2)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C17H16N4O2/c22-16(14-10-21-7-3-6-18-17(21)20-14)19-9-12-8-13-4-1-2-5-15(13)23-11-12/h1-7,10,12H,8-9,11H2,(H,19,22)
• InChIKey: NXGMSGAKFFVWQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)imidazo[1,2-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)imidazo[1,2-a]pyrimidine-2-carboxamide
• 别名: N-(3,4-dihydro-2H-chromen-3-ylmethyl)imidazo[1,2-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.449542
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0559093
• LogD (pH = 7.4): 1.0559211
• Log P: 1.0559213
• 摩尔折射率: 86.8647 cm^3
• 极化性: 32.166817 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.81
• LOG S: -2.99
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 3