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

• ChemBase编号: 820250
• 分子式: C12H20N4O2
• 平均质量: 252.3128
• 单一同位素质量: 252.1586259
• SMILES: c1(ncc(CN2CC(CC2)(O)CO)cn1)N(C)C
• Canonical SMILES: OCC1(O)CCN(C1)Cc1cnc(nc1)N(C)C
• InChI: InChI=1S/C12H20N4O2/c1-15(2)11-13-5-10(6-14-11)7-16-4-3-12(18,8-16)9-17/h5-6,17-18H,3-4,7-9H2,1-2H3
• InChIKey: KZZGEVCJHIQZNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.542215
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.771794
• LogD (pH = 7.4): -1.1142409
• Log P: -0.73027134
• 摩尔折射率: 70.6804 cm^3
• 极化性: 26.466627 Å^3
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.0
• LOG S: 0.6
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 4