1-{[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}-3-(pyrrolidin-1-yl)propan-2-ol

• ChemBase编号: 488911
• 分子式: C15H27N5O
• 平均质量: 293.40778
• 单一同位素质量: 293.22156051
• SMILES: n1c(nc(c(c1NCC(CN1CCCC1)O)C)C)N(C)C
• Canonical SMILES: OC(CN1CCCC1)CNc1nc(nc(c1C)C)N(C)C
• InChI: InChI=1S/C15H27N5O/c1-11-12(2)17-15(19(3)4)18-14(11)16-9-13(21)10-20-7-5-6-8-20/h13,21H,5-10H2,1-4H3,(H,16,17,18)
• InChIKey: WCBQQLDMCXAESW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}-3-(pyrrolidin-1-yl)propan-2-ol
• IUPAC传统名: 1-{[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}-3-(pyrrolidin-1-yl)propan-2-ol
• 别名: 1-{[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}-3-pyrrolidin-1-ylpropan-2-ol

理论计算性质

JChem

• Acid pKa: 14.508977
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.5404541
• LogD (pH = 7.4): -0.6176578
• Log P: 1.3426996
• 摩尔折射率: 88.7595 cm^3
• 极化性: 32.33553 Å^3
• 极化表面积: 64.52 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: 2
• Log P: 2.38
• LOG S: -2.37
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 6