6-methyl-2-(2-{[1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-4-yl]amino}ethyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 571227
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c1(nc(ncc1CCC)C)N1CCC(CC1)NCCc1[nH]c(=O)cc(n1)C
• Canonical SMILES: CCCc1cnc(nc1N1CCC(CC1)NCCc1nc(C)cc(=O)[nH]1)C
• InChI: InChI=1S/C20H30N6O/c1-4-5-16-13-22-15(3)24-20(16)26-10-7-17(8-11-26)21-9-6-18-23-14(2)12-19(27)25-18/h12-13,17,21H,4-11H2,1-3H3,(H,23,25,27)
• InChIKey: YZGAFLGOQSLQHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-(2-{[1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-4-yl]amino}ethyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-methyl-2-(2-{[1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-4-yl]amino}ethyl)-3H-pyrimidin-4-one
• 别名: 6-methyl-2-(2-{[1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-4-yl]amino}ethyl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.050334
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7600297
• LogD (pH = 7.4): -0.034537245
• Log P: 1.2797382
• 摩尔折射率: 109.7975 cm^3
• 极化性: 40.7503 Å^3
• 极化表面积: 82.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.57
• LOG S: -3.24
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 7