4-(pyridin-3-yl)-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}pyrimidin-2-amine

• ChemBase编号: 697453
• 分子式: C20H21N5
• 平均质量: 331.41424
• 单一同位素质量: 331.1796957
• SMILES: n1c(nccc1c1cnccc1)NCc1cc(N2CCCC2)ccc1
• Canonical SMILES: c1ccc(cn1)c1ccnc(n1)NCc1cccc(c1)N1CCCC1
• InChI: InChI=1S/C20H21N5/c1-2-12-25(11-1)18-7-3-5-16(13-18)14-23-20-22-10-8-19(24-20)17-6-4-9-21-15-17/h3-10,13,15H,1-2,11-12,14H2,(H,22,23,24)
• InChIKey: JNRFFMUMSIYQKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(pyridin-3-yl)-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}pyrimidin-2-amine
• IUPAC传统名: 4-(pyridin-3-yl)-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}pyrimidin-2-amine
• 别名: 4-(3-pyridinyl)-N-[3-(1-pyrrolidinyl)benzyl]-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 14.55732
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1352801
• LogD (pH = 7.4): 3.2533662
• Log P: 3.2550173
• 摩尔折射率: 102.0516 cm^3
• 极化性: 38.98513 Å^3
• 极化表面积: 53.94 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: 2.66
• LOG S: -4.57
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5