6-(2-methylpropyl)-4-[3-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]-1,2-dihydropyrimidin-2-one

• ChemBase编号: 712726
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(nc(=O)[nH]c(c1)CC(C)C)C(=O)N1CC(OCc2ncccc2)CCC1
• Canonical SMILES: CC(Cc1cc(nc(=O)[nH]1)C(=O)N1CCCC(C1)OCc1ccccn1)C
• InChI: InChI=1S/C20H26N4O3/c1-14(2)10-16-11-18(23-20(26)22-16)19(25)24-9-5-7-17(12-24)27-13-15-6-3-4-8-21-15/h3-4,6,8,11,14,17H,5,7,9-10,12-13H2,1-2H3,(H,22,23,26)
• InChIKey: RVFHSHQZJBPIRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-methylpropyl)-4-[3-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 4-(2-methylpropyl)-6-[3-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]-3H-pyrimidin-2-one
• 别名: 6-isobutyl-4-{[3-(pyridin-2-ylmethoxy)piperidin-1-yl]carbonyl}pyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.627791
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6645486
• LogD (pH = 7.4): 1.6703435
• Log P: 1.6727169
• 摩尔折射率: 102.6467 cm^3
• 极化性: 39.204224 Å^3
• 极化表面积: 83.89 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: 5
• 质子供体: 1
• Log P: 1.07
• LOG S: -1.51
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 6