4-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]pyrimidin-2-amine

• ChemBase编号: 766935
• 分子式: C22H22N4O
• 平均质量: 358.43628
• 单一同位素质量: 358.17936134
• SMILES: n1c(N2CC(C(=O)c3c4c5c(cc3)CCc5ccc4)CCC2)ccnc1N
• Canonical SMILES: Nc1nccc(n1)N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2
• InChI: InChI=1S/C22H22N4O/c23-22-24-11-10-19(25-22)26-12-2-4-16(13-26)21(27)18-9-8-15-7-6-14-3-1-5-17(18)20(14)15/h1,3,5,8-11,16H,2,4,6-7,12-13H2,(H2,23,24,25)
• InChIKey: VHZOVJPNBCPKOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]pyrimidin-2-amine
• IUPAC传统名: 4-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]pyrimidin-2-amine
• 别名: [1-(2-aminopyrimidin-4-yl)piperidin-3-yl](1,2-dihydroacenaphthylen-5-yl)methanone

理论计算性质

JChem

• Acid pKa: 16.080322
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7706075
• LogD (pH = 7.4): 3.7943048
• Log P: 4.1379476
• 摩尔折射率: 108.8862 cm^3
• 极化性: 41.100166 Å^3
• 极化表面积: 72.11 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: 3
• 质子供体: 1
• Log P: 4.03
• LOG S: -6.37
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 3