6-(1-{2-[4-(propan-2-yl)morpholin-2-yl]acetyl}piperidin-4-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 859200
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: c1c(nc[nH]c1=O)C1CCN(C(=O)CC2CN(C(C)C)CCO2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nc[nH]c(=O)c1)CC1OCCN(C1)C(C)C
• InChI: InChI=1S/C18H28N4O3/c1-13(2)22-7-8-25-15(11-22)9-18(24)21-5-3-14(4-6-21)16-10-17(23)20-12-19-16/h10,12-15H,3-9,11H2,1-2H3,(H,19,20,23)
• InChIKey: RKNWBZBWYGEKNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-{2-[4-(propan-2-yl)morpholin-2-yl]acetyl}piperidin-4-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-{1-[2-(4-isopropylmorpholin-2-yl)acetyl]piperidin-4-yl}-3H-pyrimidin-4-one
• 别名: 6-{1-[(4-isopropylmorpholin-2-yl)acetyl]piperidin-4-yl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.434356
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.212417
• LogD (pH = 7.4): -0.5931416
• Log P: -0.3800549
• 摩尔折射率: 96.5105 cm^3
• 极化性: 36.84344 Å^3
• 极化表面积: 74.24 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: 5
• 质子供体: 1
• Log P: -0.51
• LOG S: -2.61
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4