N,2-dimethyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-6-(piperidin-4-yl)pyrimidin-4-amine

• ChemBase编号: 369881
• 分子式: C20H29N5
• 平均质量: 339.47776
• 单一同位素质量: 339.24229595
• SMILES: c1(nc(nc(c1)C1CCNCC1)C)N(C(Cc1nccc(c1)C)C)C
• Canonical SMILES: Cc1ccnc(c1)CC(N(c1cc(nc(n1)C)C1CCNCC1)C)C
• InChI: InChI=1S/C20H29N5/c1-14-5-10-22-18(11-14)12-15(2)25(4)20-13-19(23-16(3)24-20)17-6-8-21-9-7-17/h5,10-11,13,15,17,21H,6-9,12H2,1-4H3
• InChIKey: HODOWQCCGURFSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-6-(piperidin-4-yl)pyrimidin-4-amine
• IUPAC传统名: N,2-dimethyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-6-(piperidin-4-yl)pyrimidin-4-amine
• 别名: N,2-dimethyl-N-[1-methyl-2-(4-methylpyridin-2-yl)ethyl]-6-piperidin-4-ylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.76271206
• LogD (pH = 7.4): 0.8327276
• Log P: 3.3527255
• 摩尔折射率: 103.2048 cm^3
• 极化性: 39.120117 Å^3
• 极化表面积: 53.94 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: 4
• 质子供体: 1
• Log P: 2.44
• LOG S: -1.45
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5