6-cyclobutyl-2-{3-[(3-ethylmorpholin-4-yl)methyl]phenyl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 784260
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: n1c([nH]c(=O)cc1C1CCC1)c1cc(CN2C(COCC2)CC)ccc1
• Canonical SMILES: CCC1COCCN1Cc1cccc(c1)c1nc(cc(=O)[nH]1)C1CCC1
• InChI: InChI=1S/C21H27N3O2/c1-2-18-14-26-10-9-24(18)13-15-5-3-8-17(11-15)21-22-19(12-20(25)23-21)16-6-4-7-16/h3,5,8,11-12,16,18H,2,4,6-7,9-10,13-14H2,1H3,(H,22,23,25)
• InChIKey: VKOCDJWNQJDWMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclobutyl-2-{3-[(3-ethylmorpholin-4-yl)methyl]phenyl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-cyclobutyl-2-{3-[(3-ethylmorpholin-4-yl)methyl]phenyl}-3H-pyrimidin-4-one
• 别名: 6-cyclobutyl-2-{3-[(3-ethylmorpholin-4-yl)methyl]phenyl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.074517
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3811703
• LogD (pH = 7.4): 2.8593576
• Log P: 2.9832528
• 摩尔折射率: 104.1937 cm^3
• 极化性: 39.66012 Å^3
• 极化表面积: 53.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.11
• LOG S: -4.43
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5