N,N-dimethyl-5-[6-methyl-4-(morpholine-4-carbonyl)quinolin-2-yl]pyrimidin-2-amine

• ChemBase编号: 782127
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(C(=O)N2CCOCC2)c2c(nc(c1)c1cnc(nc1)N(C)C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)c1cnc(nc1)N(C)C)C(=O)N1CCOCC1
• InChI: InChI=1S/C21H23N5O2/c1-14-4-5-18-16(10-14)17(20(27)26-6-8-28-9-7-26)11-19(24-18)15-12-22-21(23-13-15)25(2)3/h4-5,10-13H,6-9H2,1-3H3
• InChIKey: MWUXGRFMIQQHNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-[6-methyl-4-(morpholine-4-carbonyl)quinolin-2-yl]pyrimidin-2-amine
• IUPAC传统名: N,N-dimethyl-5-[6-methyl-4-(morpholine-4-carbonyl)quinolin-2-yl]pyrimidin-2-amine
• 别名: N,N-dimethyl-5-[6-methyl-4-(morpholin-4-ylcarbonyl)quinolin-2-yl]pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.6197975
• LogD (pH = 7.4): 2.620204
• Log P: 2.620209
• 摩尔折射率: 108.7699 cm^3
• 极化性: 42.86778 Å^3
• 极化表面积: 71.45 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: 5
• 质子供体: 0
• Log P: 2.21
• LOG S: -3.83
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 3