N-ethyl-5-[7-methoxy-4-(pyrrolidine-1-carbonyl)quinolin-2-yl]pyrimidin-2-amine

• ChemBase编号: 707918
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(C(=O)N2CCCC2)c2c(nc(c1)c1cnc(nc1)NCC)cc(cc2)OC
• Canonical SMILES: CCNc1ncc(cn1)c1nc2cc(OC)ccc2c(c1)C(=O)N1CCCC1
• InChI: InChI=1S/C21H23N5O2/c1-3-22-21-23-12-14(13-24-21)18-11-17(20(27)26-8-4-5-9-26)16-7-6-15(28-2)10-19(16)25-18/h6-7,10-13H,3-5,8-9H2,1-2H3,(H,22,23,24)
• InChIKey: TWZBQILWWBEJMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-[7-methoxy-4-(pyrrolidine-1-carbonyl)quinolin-2-yl]pyrimidin-2-amine
• IUPAC传统名: N-ethyl-5-[7-methoxy-4-(pyrrolidine-1-carbonyl)quinolin-2-yl]pyrimidin-2-amine
• 别名: N-ethyl-5-[7-methoxy-4-(pyrrolidin-1-ylcarbonyl)quinolin-2-yl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.736073
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.294369
• LogD (pH = 7.4): 2.294949
• Log P: 2.2949564
• 摩尔折射率: 109.1722 cm^3
• 极化性: 42.930027 Å^3
• 极化表面积: 80.24 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: 5
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.38
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 5