6-{4-[1-(dimethylamino)ethyl]piperidin-1-yl}-N4-methylpyrimidine-2,4-diamine

• ChemBase编号: 861057
• 分子式: C14H26N6
• 平均质量: 278.39644
• 单一同位素质量: 278.22189486
• SMILES: n1c(N2CCC(C(N(C)C)C)CC2)cc(nc1N)NC
• Canonical SMILES: CNc1cc(nc(n1)N)N1CCC(CC1)C(N(C)C)C
• InChI: InChI=1S/C14H26N6/c1-10(19(3)4)11-5-7-20(8-6-11)13-9-12(16-2)17-14(15)18-13/h9-11H,5-8H2,1-4H3,(H3,15,16,17,18)
• InChIKey: OSBBKYSNYKZRDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[1-(dimethylamino)ethyl]piperidin-1-yl}-N4-methylpyrimidine-2,4-diamine
• IUPAC传统名: 6-{4-[1-(dimethylamino)ethyl]piperidin-1-yl}-N4-methylpyrimidine-2,4-diamine
• 别名: 6-{4-[1-(dimethylamino)ethyl]-1-piperidinyl}-N~4~-methyl-2,4-pyrimidinediamine

理论计算性质

JChem

• Acid pKa: 17.061245
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.3277016
• LogD (pH = 7.4): -1.3661381
• Log P: 1.5733144
• 摩尔折射率: 87.306 cm^3
• 极化性: 31.161417 Å^3
• 极化表面积: 70.31 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: 2
• Log P: 2.66
• LOG S: -2.49
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 4