6-{1-[5-(morpholine-4-carbonyl)pyridin-2-yl]piperidin-3-yl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 771683
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1c(nc[nH]c1=O)C1CN(c2ncc(C(=O)N3CCOCC3)cc2)CCC1
• Canonical SMILES: O=C(c1ccc(nc1)N1CCCC(C1)c1nc[nH]c(=O)c1)N1CCOCC1
• InChI: InChI=1S/C19H23N5O3/c25-18-10-16(21-13-22-18)15-2-1-5-24(12-15)17-4-3-14(11-20-17)19(26)23-6-8-27-9-7-23/h3-4,10-11,13,15H,1-2,5-9,12H2,(H,21,22,25)
• InChIKey: XFDGHLDJCWWPDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[5-(morpholine-4-carbonyl)pyridin-2-yl]piperidin-3-yl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-{1-[5-(morpholine-4-carbonyl)pyridin-2-yl]piperidin-3-yl}-3H-pyrimidin-4-one
• 别名: 6-{1-[5-(morpholin-4-ylcarbonyl)pyridin-2-yl]piperidin-3-yl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.429161
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.07776728
• LogD (pH = 7.4): 0.15905893
• Log P: 0.16384298
• 摩尔折射率: 102.7014 cm^3
• 极化性: 37.595894 Å^3
• 极化表面积: 87.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.29
• LOG S: -2.95
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 3