2-(4-{1-[(6-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}piperidin-1-yl)pyrimidine

• ChemBase编号: 712956
• 分子式: C20H27N5
• 平均质量: 337.46188
• 单一同位素质量: 337.22664589
• SMILES: c1(N2CCC(C3CN(Cc4nc(ccc4)C)CC3)CC2)ncccn1
• Canonical SMILES: Cc1cccc(n1)CN1CCC(C1)C1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C20H27N5/c1-16-4-2-5-19(23-16)15-24-11-6-18(14-24)17-7-12-25(13-8-17)20-21-9-3-10-22-20/h2-5,9-10,17-18H,6-8,11-15H2,1H3
• InChIKey: CZSJVQCUOFKUAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{1-[(6-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}piperidin-1-yl)pyrimidine
• IUPAC传统名: 2-(4-{1-[(6-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}piperidin-1-yl)pyrimidine
• 别名: 2-(4-{1-[(6-methyl-2-pyridinyl)methyl]-3-pyrrolidinyl}-1-piperidinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6789518
• LogD (pH = 7.4): 1.0462606
• Log P: 2.3016698
• 摩尔折射率: 101.309 cm^3
• 极化性: 38.627045 Å^3
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.6
• LOG S: -4.3
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4