2-{[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]amino}-1-(pyridin-3-yl)ethan-1-ol

• ChemBase编号: 856434
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: c1(nc(cc(n1)C)NCC(c1cnccc1)O)N1CCCC1
• Canonical SMILES: Cc1cc(NCC(c2cccnc2)O)nc(n1)N1CCCC1
• InChI: InChI=1S/C16H21N5O/c1-12-9-15(20-16(19-12)21-7-2-3-8-21)18-11-14(22)13-5-4-6-17-10-13/h4-6,9-10,14,22H,2-3,7-8,11H2,1H3,(H,18,19,20)
• InChIKey: MABOEFUEQYUAFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]amino}-1-(pyridin-3-yl)ethan-1-ol
• IUPAC传统名: 2-{[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]amino}-1-(pyridin-3-yl)ethanol
• 别名: 2-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]-1-pyridin-3-ylethanol

理论计算性质

JChem

• Acid pKa: 13.852724
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.50497025
• LogD (pH = 7.4): 0.82208735
• Log P: 1.3174344
• 摩尔折射率: 88.1549 cm^3
• 极化性: 32.211056 Å^3
• 极化表面积: 74.17 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: 4
• 质子供体: 2
• Log P: 1.85
• LOG S: -1.66
• 极化表面积: 74.17 Å^2
• 可自由旋转的化学键: 5