5-{2-[4-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 777996
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)N1CCC(c2n(ccn2)CCCC)CC1
• Canonical SMILES: CCCCn1ccnc1C1CCN(CC1)C(=O)Cc1cnc([nH]c1=O)C
• InChI: InChI=1S/C19H27N5O2/c1-3-4-8-24-11-7-20-18(24)15-5-9-23(10-6-15)17(25)12-16-13-21-14(2)22-19(16)26/h7,11,13,15H,3-6,8-10,12H2,1-2H3,(H,21,22,26)
• InChIKey: MXZCXZNLTGJXNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[4-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-{2-[4-(1-butylimidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-2-methyl-3H-pyrimidin-4-one
• 别名: 5-{2-[4-(1-butyl-1H-imidazol-2-yl)-1-piperidinyl]-2-oxoethyl}-2-methyl-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.235657
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.20845594
• LogD (pH = 7.4): 0.43683648
• Log P: 0.4730749
• 摩尔折射率: 99.5508 cm^3
• 极化性: 37.98841 Å^3
• 极化表面积: 79.59 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: 1.05
• LOG S: -2.7
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 6