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

• ChemBase编号: 594589
• 分子式: C21H23N5
• 平均质量: 345.44082
• 单一同位素质量: 345.19534576
• SMILES: n1c(nccc1c1ncccc1)NCCN1CC(CC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)C1CCN(C1)CCNc1nccc(n1)c1ccccn1
• InChI: InChI=1S/C21H23N5/c1-2-6-17(7-3-1)18-10-14-26(16-18)15-13-24-21-23-12-9-20(25-21)19-8-4-5-11-22-19/h1-9,11-12,18H,10,13-16H2,(H,23,24,25)
• InChIKey: KCTZJQUTSJMWIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.025433
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.13661745
• LogD (pH = 7.4): 1.7425644
• Log P: 3.325772
• 摩尔折射率: 105.2241 cm^3
• 极化性: 41.16151 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: 2.83
• LOG S: -3.26
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 6