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

• ChemBase编号: 776303
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)N1CC(N(Cc2ccncc2)CC)CCC1
• Canonical SMILES: CCN(C1CCCN(C1)C(=O)Cc1cnc([nH]c1=O)C)Cc1ccncc1
• InChI: InChI=1S/C20H27N5O2/c1-3-24(13-16-6-8-21-9-7-16)18-5-4-10-25(14-18)19(26)11-17-12-22-15(2)23-20(17)27/h6-9,12,18H,3-5,10-11,13-14H2,1-2H3,(H,22,23,27)
• InChIKey: ZMYYJKMGEFULLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{3-[ethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl}-2-oxoethyl)-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-(2-{3-[ethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl}-2-oxoethyl)-2-methyl-3H-pyrimidin-4-one
• 别名: 5-(2-{3-[ethyl(4-pyridinylmethyl)amino]-1-piperidinyl}-2-oxoethyl)-2-methyl-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.309626
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.88606
• LogD (pH = 7.4): -1.1410116
• Log P: -0.28984398
• 摩尔折射率: 104.0234 cm^3
• 极化性: 40.02573 Å^3
• 极化表面积: 77.9 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: 0.53
• LOG S: -1.05
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 6