5-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 595859
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(c(=O)[nH]c(nc1)C)C(=O)N1CCC(c2n(ccn2)CC2CCC2)CC1
• Canonical SMILES: O=C(c1cnc([nH]c1=O)C)N1CCC(CC1)c1nccn1CC1CCC1
• InChI: InChI=1S/C19H25N5O2/c1-13-21-11-16(18(25)22-13)19(26)23-8-5-15(6-9-23)17-20-7-10-24(17)12-14-3-2-4-14/h7,10-11,14-15H,2-6,8-9,12H2,1H3,(H,21,22,25)
• InChIKey: YRFWWSFKIFTGMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.011678
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.23878455
• LogD (pH = 7.4): 0.40186962
• Log P: 0.44168755
• 摩尔折射率: 97.671 cm^3
• 极化性: 37.26745 Å^3
• 极化表面积: 79.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.06
• LOG S: -3.05
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 4