N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-4-(pyridin-3-yl)pyrimidin-2-amine

• ChemBase编号: 785839
• 分子式: C21H23N5
• 平均质量: 345.44082
• 单一同位素质量: 345.19534576
• SMILES: n1c(nccc1c1cnccc1)NCCN1CC(CC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)C1CCN(C1)CCNc1nccc(n1)c1cccnc1
• InChI: InChI=1S/C21H23N5/c1-2-5-17(6-3-1)19-9-13-26(16-19)14-12-24-21-23-11-8-20(25-21)18-7-4-10-22-15-18/h1-8,10-11,15,19H,9,12-14,16H2,(H,23,24,25)
• InChIKey: FXTBYJYYOILRQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-4-(pyridin-3-yl)pyrimidin-2-amine
• IUPAC传统名: N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-4-(pyridin-3-yl)pyrimidin-2-amine
• 别名: N-[2-(3-phenyl-1-pyrrolidinyl)ethyl]-4-(3-pyridinyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.156207
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.27424806
• LogD (pH = 7.4): 1.3489053
• Log P: 2.9399216
• 摩尔折射率: 105.5961 cm^3
• 极化性: 41.156364 Å^3
• 极化表面积: 53.94 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: 1
• Log P: 2.88
• LOG S: -3.26
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 6