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

• ChemBase编号: 396828
• 分子式: C20H27N5
• 平均质量: 337.46188
• 单一同位素质量: 337.22664589
• SMILES: c1(cc(ncn1)C1CCN(Cc2nc(ccc2)C)CC1)N1CCCC1
• Canonical SMILES: Cc1cccc(n1)CN1CCC(CC1)c1ncnc(c1)N1CCCC1
• InChI: InChI=1S/C20H27N5/c1-16-5-4-6-18(23-16)14-24-11-7-17(8-12-24)19-13-20(22-15-21-19)25-9-2-3-10-25/h4-6,13,15,17H,2-3,7-12,14H2,1H3
• InChIKey: XMRVOTNDMNGTQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.4379388
• LogD (pH = 7.4): 2.118339
• Log P: 2.495673
• 摩尔折射率: 101.8482 cm^3
• 极化性: 38.542274 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: 1.26
• LOG S: -0.43
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4