5-methyl-4-(1-methyl-1H-pyrazol-4-yl)-N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]pyrimidin-2-amine

• ChemBase编号: 733630
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: c1(c2nc(ncc2C)NCC(N2CCOCC2)c2cnccc2)cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)c1nc(ncc1C)NCC(c1cccnc1)N1CCOCC1
• InChI: InChI=1S/C20H25N7O/c1-15-10-22-20(25-19(15)17-12-24-26(2)14-17)23-13-18(16-4-3-5-21-11-16)27-6-8-28-9-7-27/h3-5,10-12,14,18H,6-9,13H2,1-2H3,(H,22,23,25)
• InChIKey: FQHLLKDPZUONMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-(1-methyl-1H-pyrazol-4-yl)-N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]pyrimidin-2-amine
• IUPAC传统名: 5-methyl-4-(1-methylpyrazol-4-yl)-N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]pyrimidin-2-amine
• 别名: 5-methyl-4-(1-methyl-1H-pyrazol-4-yl)-N-[2-(4-morpholinyl)-2-(3-pyridinyl)ethyl]-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.445954
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.85504484
• LogD (pH = 7.4): 1.5217092
• Log P: 1.5423685
• 摩尔折射率: 120.7904 cm^3
• 极化性: 42.199524 Å^3
• 极化表面积: 80.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.28
• LOG S: -0.76
• 极化表面积: 80.99 Å^2
• 可自由旋转的化学键: 6