1-(2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl](methyl)amino}pyrimidin-4-yl)pyrrolidin-3-ol

• ChemBase编号: 699871
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: n1c(N(Cc2c(c(c(cn2)C)OC)C)C)nccc1N1CC(CC1)O
• Canonical SMILES: COc1c(C)cnc(c1C)CN(c1nccc(n1)N1CCC(C1)O)C
• InChI: InChI=1S/C18H25N5O2/c1-12-9-20-15(13(2)17(12)25-4)11-22(3)18-19-7-5-16(21-18)23-8-6-14(24)10-23/h5,7,9,14,24H,6,8,10-11H2,1-4H3
• InChIKey: PKDSRGBXBJMOGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl](methyl)amino}pyrimidin-4-yl)pyrrolidin-3-ol
• IUPAC传统名: 1-(2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl](methyl)amino}pyrimidin-4-yl)pyrrolidin-3-ol
• 别名: 1-{2-[[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl](methyl)amino]pyrimidin-4-yl}pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.829905
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.19901507
• LogD (pH = 7.4): 2.0904746
• Log P: 2.2546108
• 摩尔折射率: 99.177 cm^3
• 极化性: 36.507626 Å^3
• 极化表面积: 74.61 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: 5
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.69
• 极化表面积: 74.61 Å^2
• 可自由旋转的化学键: 5