1-(2-{[1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]amino}ethyl)-4,6-dimethyl-1,2-dihydropyrimidin-2-one

• ChemBase编号: 677005
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC1CCN(c2nc(nc(c2)CC)C)CC1
• Canonical SMILES: CCc1cc(nc(n1)C)N1CCC(CC1)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C20H30N6O/c1-5-17-13-19(24-16(4)23-17)25-9-6-18(7-10-25)21-8-11-26-15(3)12-14(2)22-20(26)27/h12-13,18,21H,5-11H2,1-4H3
• InChIKey: SOSQDNRWAHAJOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]amino}ethyl)-4,6-dimethyl-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-(2-{[1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]amino}ethyl)-4,6-dimethylpyrimidin-2-one
• 别名: 1-(2-{[1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]amino}ethyl)-4,6-dimethylpyrimidin-2(1H)-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5500464
• LogD (pH = 7.4): 0.0026941013
• Log P: 2.0391588
• 摩尔折射率: 109.7657 cm^3
• 极化性: 40.749054 Å^3
• 极化表面积: 73.72 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: 5
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.58
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6