6-ethyl-N2,N2-dimethyl-N4-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrimidine-2,4-diamine

• ChemBase编号: 396847
• 分子式: C19H28N6
• 平均质量: 340.46582
• 单一同位素质量: 340.23754493
• SMILES: n1c(nc(cc1NC1CCN(Cc2cnccc2)CC1)CC)N(C)C
• Canonical SMILES: CCc1cc(NC2CCN(CC2)Cc2cccnc2)nc(n1)N(C)C
• InChI: InChI=1S/C19H28N6/c1-4-16-12-18(23-19(22-16)24(2)3)21-17-7-10-25(11-8-17)14-15-6-5-9-20-13-15/h5-6,9,12-13,17H,4,7-8,10-11,14H2,1-3H3,(H,21,22,23)
• InChIKey: IXNHMWMSNVIJMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N2,N2-dimethyl-N4-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrimidine-2,4-diamine
• IUPAC传统名: 6-ethyl-N2,N2-dimethyl-N4-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrimidine-2,4-diamine
• 别名: 6-ethyl-N~2~,N~2~-dimethyl-N~4~-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 19.840767
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8539264
• LogD (pH = 7.4): 1.1713173
• Log P: 2.2693138
• 摩尔折射率: 104.7294 cm^3
• 极化性: 38.642216 Å^3
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.78
• LOG S: -1.75
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 6