5-methyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]pyrimidin-2-amine

• ChemBase编号: 427807
• 分子式: C17H22N4
• 平均质量: 282.38338
• 单一同位素质量: 282.18444672
• SMILES: c1(ncc(cn1)C)NCCN1CC(CC1)c1ccccc1
• Canonical SMILES: Cc1cnc(nc1)NCCN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C17H22N4/c1-14-11-19-17(20-12-14)18-8-10-21-9-7-16(13-21)15-5-3-2-4-6-15/h2-6,11-12,16H,7-10,13H2,1H3,(H,18,19,20)
• InChIKey: XFWLXDBRTZLKMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]pyrimidin-2-amine
• IUPAC传统名: 5-methyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]pyrimidin-2-amine
• 别名: 5-methyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.934131
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.49423295
• LogD (pH = 7.4): 1.1539711
• Log P: 2.6379397
• 摩尔折射率: 88.03 cm^3
• 极化性: 32.820698 Å^3
• 极化表面积: 41.05 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: 3
• 质子供体: 1
• Log P: 2.87
• LOG S: -2.7
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5