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

• ChemBase编号: 358539
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: n1c([nH]c(=O)cc1C1CCCC1)c1ccc(CN2C(COCC2)CC)cc1
• Canonical SMILES: CCC1COCCN1Cc1ccc(cc1)c1nc(cc(=O)[nH]1)C1CCCC1
• InChI: InChI=1S/C22H29N3O2/c1-2-19-15-27-12-11-25(19)14-16-7-9-18(10-8-16)22-23-20(13-21(26)24-22)17-5-3-4-6-17/h7-10,13,17,19H,2-6,11-12,14-15H2,1H3,(H,23,24,26)
• InChIKey: KMHXQYJYORBNHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.080415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5718551
• LogD (pH = 7.4): 3.183539
• Log P: 3.381673
• 摩尔折射率: 108.7947 cm^3
• 极化性: 41.502823 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: 3.67
• LOG S: -5.01
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5