N-methyl-6-(piperidin-4-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrimidin-4-amine

• ChemBase编号: 722778
• 分子式: C20H26N4
• 平均质量: 322.44724
• 单一同位素质量: 322.21574685
• SMILES: c1(N(C2c3c(CCC2)cccc3)C)cc(ncn1)C1CCNCC1
• Canonical SMILES: CN(C1CCCc2c1cccc2)c1ncnc(c1)C1CCNCC1
• InChI: InChI=1S/C20H26N4/c1-24(19-8-4-6-15-5-2-3-7-17(15)19)20-13-18(22-14-23-20)16-9-11-21-12-10-16/h2-3,5,7,13-14,16,19,21H,4,6,8-12H2,1H3
• InChIKey: NEHOARWIHMVFOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-6-(piperidin-4-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrimidin-4-amine
• IUPAC传统名: N-methyl-6-(piperidin-4-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrimidin-4-amine
• 别名: N-methyl-6-piperidin-4-yl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4752208
• LogD (pH = 7.4): 1.2302041
• Log P: 3.700451
• 摩尔折射率: 99.2819 cm^3
• 极化性: 37.60978 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.47
• LOG S: -3.51
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 3