N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-4-amine

• ChemBase编号: 740174
• 分子式: C19H29N5S
• 平均质量: 359.53206
• 单一同位素质量: 359.21436695
• SMILES: c1(nc(nc(c1)CC)C)N1CCC(CC1)NCCc1nc(c(s1)C)C
• Canonical SMILES: CCc1nc(C)nc(c1)N1CCC(CC1)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C19H29N5S/c1-5-16-12-18(23-15(4)22-16)24-10-7-17(8-11-24)20-9-6-19-21-13(2)14(3)25-19/h12,17,20H,5-11H2,1-4H3
• InChIKey: BTFMOZJKOYUKFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-4-amine
• IUPAC传统名: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-4-amine
• 别名: N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2553476
• LogD (pH = 7.4): 0.9098269
• Log P: 3.4007213
• 摩尔折射率: 104.9588 cm^3
• 极化性: 39.537712 Å^3
• 极化表面积: 53.94 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: 3.24
• LOG S: -3.58
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 6