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

• ChemBase编号: 690675
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: c1(nc2n(c1)cccn2)C(=O)NCCN1c2c(CCC1)cccc2
• Canonical SMILES: O=C(c1cn2c(n1)nccc2)NCCN1CCCc2c1cccc2
• InChI: InChI=1S/C18H19N5O/c24-17(15-13-23-11-4-8-20-18(23)21-15)19-9-12-22-10-3-6-14-5-1-2-7-16(14)22/h1-2,4-5,7-8,11,13H,3,6,9-10,12H2,(H,19,24)
• InChIKey: URLJJNHYDFDNNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide
• 别名: N-[2-(3,4-dihydroquinolin-1(2H)-yl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.436868
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6148871
• LogD (pH = 7.4): 1.6610618
• Log P: 1.6616834
• 摩尔折射率: 94.8209 cm^3
• 极化性: 34.387165 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: 1.94
• LOG S: -3.2
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 4