3-[(dimethylamino)methyl]-1-{[2-(propylamino)pyrimidin-5-yl]methyl}pyrrolidin-3-ol

• ChemBase编号: 623209
• 分子式: C15H27N5O
• 平均质量: 293.40778
• 单一同位素质量: 293.22156051
• SMILES: c1(ncc(CN2CC(CC2)(CN(C)C)O)cn1)NCCC
• Canonical SMILES: CCCNc1ncc(cn1)CN1CCC(C1)(O)CN(C)C
• InChI: InChI=1S/C15H27N5O/c1-4-6-16-14-17-8-13(9-18-14)10-20-7-5-15(21,12-20)11-19(2)3/h8-9,21H,4-7,10-12H2,1-3H3,(H,16,17,18)
• InChIKey: ORZUXTRYLNPWEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-{[2-(propylamino)pyrimidin-5-yl]methyl}pyrrolidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-{[2-(propylamino)pyrimidin-5-yl]methyl}pyrrolidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-{[2-(propylamino)-5-pyrimidinyl]methyl}-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.996802
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.982064
• LogD (pH = 7.4): -1.8149475
• Log P: 0.22253981
• 摩尔折射率: 87.445 cm^3
• 极化性: 32.874973 Å^3
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.12
• LOG S: -0.44
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 7