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

• ChemBase编号: 531007
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c1(C(=O)N2CCCC2)c2c(nc(c1)c1cnc(nc1)NCC)cc(cc2)C
• Canonical SMILES: CCNc1ncc(cn1)c1nc2cc(C)ccc2c(c1)C(=O)N1CCCC1
• InChI: InChI=1S/C21H23N5O/c1-3-22-21-23-12-15(13-24-21)18-11-17(20(27)26-8-4-5-9-26)16-7-6-14(2)10-19(16)25-18/h6-7,10-13H,3-5,8-9H2,1-2H3,(H,22,23,24)
• InChIKey: WKMMKDPRIBXGLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.736651
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9654553
• LogD (pH = 7.4): 2.9660418
• Log P: 2.9660492
• 摩尔折射率: 107.7502 cm^3
• 极化性: 42.20056 Å^3
• 极化表面积: 71.01 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: 4
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.5
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4