N-{2-methylpyrido[2,3-d]pyrimidin-4-yl}-1-(morpholine-4-carbonyl)piperidin-4-amine

• ChemBase编号: 830021
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c1(nc(nc2c1cccn2)C)NC1CCN(C(=O)N2CCOCC2)CC1
• Canonical SMILES: O=C(N1CCOCC1)N1CCC(CC1)Nc1nc(C)nc2c1cccn2
• InChI: InChI=1S/C18H24N6O2/c1-13-20-16-15(3-2-6-19-16)17(21-13)22-14-4-7-23(8-5-14)18(25)24-9-11-26-12-10-24/h2-3,6,14H,4-5,7-12H2,1H3,(H,19,20,21,22)
• InChIKey: NALRMZOZWMQAOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-methylpyrido[2,3-d]pyrimidin-4-yl}-1-(morpholine-4-carbonyl)piperidin-4-amine
• IUPAC传统名: N-{2-methylpyrido[2,3-d]pyrimidin-4-yl}-1-(morpholine-4-carbonyl)piperidin-4-amine
• 别名: 2-methyl-N-[1-(morpholin-4-ylcarbonyl)piperidin-4-yl]pyrido[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.240791
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5347005
• LogD (pH = 7.4): 0.5347687
• Log P: 0.5347696
• 摩尔折射率: 100.615 cm^3
• 极化性: 37.402668 Å^3
• 极化表面积: 83.48 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: 5
• 质子供体: 1
• Log P: -0.07
• LOG S: -2.78
• 极化表面积: 83.48 Å^2
• 可自由旋转的化学键: 2