N-methyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]-6-(piperidin-4-yl)pyrimidin-4-amine

• ChemBase编号: 437804
• 分子式: C22H26N4
• 平均质量: 346.46864
• 单一同位素质量: 346.21574685
• SMILES: c1(cc(ncn1)C1CCNCC1)N([C@@H](c1c2c(ccc1)cccc2)C)C
• Canonical SMILES: CN([C@@H](c1cccc2c1cccc2)C)c1ncnc(c1)C1CCNCC1
• InChI: InChI=1S/C22H26N4/c1-16(19-9-5-7-17-6-3-4-8-20(17)19)26(2)22-14-21(24-15-25-22)18-10-12-23-13-11-18/h3-9,14-16,18,23H,10-13H2,1-2H3/t16-/m1/s1
• InChIKey: SEHQRCSMXFBKDC-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]-6-(piperidin-4-yl)pyrimidin-4-amine
• IUPAC传统名: N-methyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]-6-(piperidin-4-yl)pyrimidin-4-amine
• 别名: N-methyl-N-[(1R)-1-(1-naphthyl)ethyl]-6-piperidin-4-ylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8924262
• LogD (pH = 7.4): 1.6474528
• Log P: 4.1177096
• 摩尔折射率: 107.9691 cm^3
• 极化性: 42.3068 Å^3
• 极化表面积: 41.05 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: 3
• 质子供体: 1
• Log P: 4.22
• LOG S: -4.32
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 4