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

• ChemBase编号: 693438
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: n1c([nH]c(=O)cc1C1CCN(C(=O)N2CCOCC2)CC1)c1ncccc1
• Canonical SMILES: O=C(N1CCOCC1)N1CCC(CC1)c1cc(=O)[nH]c(n1)c1ccccn1
• InChI: InChI=1S/C19H23N5O3/c25-17-13-16(21-18(22-17)15-3-1-2-6-20-15)14-4-7-23(8-5-14)19(26)24-9-11-27-12-10-24/h1-3,6,13-14H,4-5,7-12H2,(H,21,22,25)
• InChIKey: KSDNEJLNHKXTBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.755428
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.032708377
• LogD (pH = 7.4): -0.048436493
• Log P: -0.031859502
• 摩尔折射率: 100.6467 cm^3
• 极化性: 37.7939 Å^3
• 极化表面积: 87.13 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.34
• LOG S: -3.5
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 2