1-(3-{[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]amino}propyl)pyrrolidin-2-one

• ChemBase编号: 649177
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: n1c(c2c(nc(cc2)C)C)ccnc1NCCCN1C(=O)CCC1
• Canonical SMILES: O=C1CCCN1CCCNc1nccc(n1)c1ccc(nc1C)C
• InChI: InChI=1S/C18H23N5O/c1-13-6-7-15(14(2)21-13)16-8-10-20-18(22-16)19-9-4-12-23-11-3-5-17(23)24/h6-8,10H,3-5,9,11-12H2,1-2H3,(H,19,20,22)
• InChIKey: SJSMKKUSWXRNOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]amino}propyl)pyrrolidin-2-one
• IUPAC传统名: 1-(3-{[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]amino}propyl)pyrrolidin-2-one
• 别名: 1-(3-{[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]amino}propyl)pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 15.7250595
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.32113656
• LogD (pH = 7.4): 0.8005161
• Log P: 0.8119448
• 摩尔折射率: 94.7034 cm^3
• 极化性: 36.631584 Å^3
• 极化表面积: 71.01 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: 4
• 质子供体: 1
• Log P: 1.51
• LOG S: -2.86
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6