4-methyl-6-{4-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]piperidin-1-yl}pyrimidin-2-amine

• ChemBase编号: 637275
• 分子式: C19H32N6
• 平均质量: 344.49758
• 单一同位素质量: 344.26884505
• SMILES: n1c(N2CCC(N3CC(N4C(C)CCCC4)C3)CC2)cc(nc1N)C
• Canonical SMILES: CC1CCCCN1C1CN(C1)C1CCN(CC1)c1cc(C)nc(n1)N
• InChI: InChI=1S/C19H32N6/c1-14-11-18(22-19(20)21-14)23-9-6-16(7-10-23)24-12-17(13-24)25-8-4-3-5-15(25)2/h11,15-17H,3-10,12-13H2,1-2H3,(H2,20,21,22)
• InChIKey: QPKSNIGIKWCYBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-{4-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]piperidin-1-yl}pyrimidin-2-amine
• IUPAC传统名: 4-methyl-6-{4-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]piperidin-1-yl}pyrimidin-2-amine
• 别名: 4-methyl-6-{4-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]piperidin-1-yl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.022633
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.0762239
• LogD (pH = 7.4): -0.31625634
• Log P: 1.934101
• 摩尔折射率: 104.4345 cm^3
• 极化性: 39.226498 Å^3
• 极化表面积: 61.52 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: 4
• 质子供体: 1
• Log P: 1.67
• LOG S: -2.13
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 3