4-[3-(diethylamino)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid

• ChemBase编号: 662118
• 分子式: C13H20N4O2
• 平均质量: 264.3235
• 单一同位素质量: 264.1586259
• SMILES: c1(N2CC(CC2)N(CC)CC)c(C(=O)O)cncn1
• Canonical SMILES: CCN(C1CCN(C1)c1ncncc1C(=O)O)CC
• InChI: InChI=1S/C13H20N4O2/c1-3-16(4-2)10-5-6-17(8-10)12-11(13(18)19)7-14-9-15-12/h7,9-10H,3-6,8H2,1-2H3,(H,18,19)
• InChIKey: VURGVOHCPJNXDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(diethylamino)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid
• IUPAC传统名: 4-[3-(diethylamino)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid
• 别名: 4-[3-(diethylamino)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.3561063
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8640183
• LogD (pH = 7.4): -1.6453158
• Log P: -1.64966
• 摩尔折射率: 74.8035 cm^3
• 极化性: 27.560503 Å^3
• 极化表面积: 69.56 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: 0.8
• LOG S: -2.83
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5