4-{4-[1-(dimethylamino)ethyl]piperidin-1-yl}-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine

• ChemBase编号: 665072
• 分子式: C18H33N7
• 平均质量: 347.50152
• 单一同位素质量: 347.27974409
• SMILES: n1c(cc(nc1N)N1CCC(C(N(C)C)C)CC1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1cc(nc(n1)N)N1CCC(CC1)C(N(C)C)C
• InChI: InChI=1S/C18H33N7/c1-14(22(2)3)15-5-7-24(8-6-15)16-13-17(21-18(19)20-16)25-11-9-23(4)10-12-25/h13-15H,5-12H2,1-4H3,(H2,19,20,21)
• InChIKey: HWQQWGRMFVJXQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[1-(dimethylamino)ethyl]piperidin-1-yl}-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
• IUPAC传统名: 4-{4-[1-(dimethylamino)ethyl]piperidin-1-yl}-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
• 别名: 4-{4-[1-(dimethylamino)ethyl]-1-piperidinyl}-6-(4-methyl-1-piperazinyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 17.026663
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -4.317881
• LogD (pH = 7.4): -1.0833774
• Log P: 2.0556998
• 摩尔折射率: 107.5909 cm^3
• 极化性: 39.325436 Å^3
• 极化表面积: 64.76 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: 1
• Log P: 1.66
• LOG S: -2.14
• 极化表面积: 64.76 Å^2
• 可自由旋转的化学键: 4