2-(4-chlorophenyl)-4-{2-methylpyrido[2,3-d]pyrimidin-4-yl}morpholine

• ChemBase编号: 665474
• 分子式: C18H17ClN4O
• 平均质量: 340.80678
• 单一同位素质量: 340.10908886
• SMILES: c1(N2CC(c3ccc(cc3)Cl)OCC2)c2c(nc(n1)C)nccc2
• Canonical SMILES: Clc1ccc(cc1)C1OCCN(C1)c1nc(C)nc2c1cccn2
• InChI: InChI=1S/C18H17ClN4O/c1-12-21-17-15(3-2-8-20-17)18(22-12)23-9-10-24-16(11-23)13-4-6-14(19)7-5-13/h2-8,16H,9-11H2,1H3
• InChIKey: JUDDXOBOPKUXMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenyl)-4-{2-methylpyrido[2,3-d]pyrimidin-4-yl}morpholine
• IUPAC传统名: 2-(4-chlorophenyl)-4-{2-methylpyrido[2,3-d]pyrimidin-4-yl}morpholine
• 别名: 4-[2-(4-chlorophenyl)morpholin-4-yl]-2-methylpyrido[2,3-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.9833345
• LogD (pH = 7.4): 3.983378
• Log P: 3.9833786
• 摩尔折射率: 95.745 cm^3
• 极化性: 36.16643 Å^3
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.6
• LOG S: -4.86
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 2