2-methyl-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]pyrido[2,3-d]pyrimidin-4-amine

• ChemBase编号: 480647
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(nc(nc2c1cccn2)C)NCC(N1CCOCC1)c1ncccc1
• Canonical SMILES: Cc1nc(NCC(c2ccccn2)N2CCOCC2)c2c(n1)nccc2
• InChI: InChI=1S/C19H22N6O/c1-14-23-18-15(5-4-8-21-18)19(24-14)22-13-17(16-6-2-3-7-20-16)25-9-11-26-12-10-25/h2-8,17H,9-13H2,1H3,(H,21,22,23,24)
• InChIKey: IQYTVNZCMBAYRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]pyrido[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 2-methyl-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]pyrido[2,3-d]pyrimidin-4-amine
• 别名: 2-methyl-N-(2-morpholin-4-yl-2-pyridin-2-ylethyl)pyrido[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.836576
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.5306369
• LogD (pH = 7.4): 1.8086131
• Log P: 1.8136111
• 摩尔折射率: 102.1205 cm^3
• 极化性: 38.617535 Å^3
• 极化表面积: 76.06 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: 6
• 质子供体: 1
• Log P: -0.32
• LOG S: -0.33
• 极化表面积: 76.06 Å^2
• 可自由旋转的化学键: 5