2-cyclopropyl-5-[2-(4-methylpentyl)morpholine-4-carbonyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 756040
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)N1CC(OCC1)CCCC(C)C
• Canonical SMILES: CC(CCCC1OCCN(C1)C(=O)c1cnc([nH]c1=O)C1CC1)C
• InChI: InChI=1S/C18H27N3O3/c1-12(2)4-3-5-14-11-21(8-9-24-14)18(23)15-10-19-16(13-6-7-13)20-17(15)22/h10,12-14H,3-9,11H2,1-2H3,(H,19,20,22)
• InChIKey: ZKMZVSNVSPRMBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-5-[2-(4-methylpentyl)morpholine-4-carbonyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-cyclopropyl-5-[2-(4-methylpentyl)morpholine-4-carbonyl]-3H-pyrimidin-4-one
• 别名: 2-cyclopropyl-5-{[2-(4-methylpentyl)-4-morpholinyl]carbonyl}-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 8.947133
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8395476
• LogD (pH = 7.4): 1.8289402
• Log P: 1.839687
• 摩尔折射率: 90.8077 cm^3
• 极化性: 35.31419 Å^3
• 极化表面积: 71.0 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: 1.12
• LOG S: -2.59
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 6