3-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}propanoic acid

• ChemBase编号: 441589
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: c1(nc(nc(c1)C1CN(CCC(=O)O)CCC1)C)N1CCCC1
• Canonical SMILES: OC(=O)CCN1CCCC(C1)c1cc(nc(n1)C)N1CCCC1
• InChI: InChI=1S/C17H26N4O2/c1-13-18-15(11-16(19-13)21-8-2-3-9-21)14-5-4-7-20(12-14)10-6-17(22)23/h11,14H,2-10,12H2,1H3,(H,22,23)
• InChIKey: SGVGVKMNPYMKHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}propanoic acid
• IUPAC传统名: 3-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}propanoic acid
• 别名: 3-{3-[2-methyl-6-(1-pyrrolidinyl)-4-pyrimidinyl]-1-piperidinyl}propanoic acid

理论计算性质

JChem

• Acid pKa: 2.9592195
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.75623834
• LogD (pH = 7.4): -0.6997818
• Log P: -0.6917361
• 摩尔折射率: 90.5776 cm^3
• 极化性: 34.05232 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: 1.34
• LOG S: -4.74
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5