5-({3-[2-(4-methoxy-3-methylphenyl)pyridin-4-yl]pyrrolidin-1-yl}methyl)pyrimidin-2-amine

• ChemBase编号: 606548
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: N1(CC(c2cc(c3cc(c(cc3)OC)C)ncc2)CC1)Cc1cnc(nc1)N
• Canonical SMILES: COc1ccc(cc1C)c1nccc(c1)C1CCN(C1)Cc1cnc(nc1)N
• InChI: InChI=1S/C22H25N5O/c1-15-9-18(3-4-21(15)28-2)20-10-17(5-7-24-20)19-6-8-27(14-19)13-16-11-25-22(23)26-12-16/h3-5,7,9-12,19H,6,8,13-14H2,1-2H3,(H2,23,25,26)
• InChIKey: CJBSQFONQZLILU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({3-[2-(4-methoxy-3-methylphenyl)pyridin-4-yl]pyrrolidin-1-yl}methyl)pyrimidin-2-amine
• IUPAC传统名: 5-({3-[2-(4-methoxy-3-methylphenyl)pyridin-4-yl]pyrrolidin-1-yl}methyl)pyrimidin-2-amine
• 别名: 5-({3-[2-(4-methoxy-3-methylphenyl)pyridin-4-yl]pyrrolidin-1-yl}methyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.580513
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.07146891
• LogD (pH = 7.4): 1.7009704
• Log P: 2.91672
• 摩尔折射率: 112.1307 cm^3
• 极化性: 43.551617 Å^3
• 极化表面积: 77.16 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: 2.82
• LOG S: -3.34
• 极化表面积: 77.16 Å^2
• 可自由旋转的化学键: 5