N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 619537
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: c1(n2c(nc1C)nccc2)C(=O)NCCN1c2c(CC1)cccc2
• Canonical SMILES: O=C(c1c(C)nc2n1cccn2)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C18H19N5O/c1-13-16(23-10-4-8-20-18(23)21-13)17(24)19-9-12-22-11-7-14-5-2-3-6-15(14)22/h2-6,8,10H,7,9,11-12H2,1H3,(H,19,24)
• InChIKey: DPCGTLGPFTZMKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydroindol-1-yl)ethyl]-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide
• 别名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.7914
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8752372
• LogD (pH = 7.4): 0.8825419
• Log P: 0.8826358
• 摩尔折射率: 95.0609 cm^3
• 极化性: 34.310043 Å^3
• 极化表面积: 62.53 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: 1
• Log P: 1.88
• LOG S: -3.15
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 4