6-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]pyrimidin-4-amine

• ChemBase编号: 454090
• 分子式: C22H22N4O
• 平均质量: 358.43628
• 单一同位素质量: 358.17936134
• SMILES: c1(c2c3c(cc1)CCc3ccc2)C(=O)C1CN(c2cc(ncn2)N)CCC1
• Canonical SMILES: Nc1ncnc(c1)N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2
• InChI: InChI=1S/C22H22N4O/c23-19-11-20(25-13-24-19)26-10-2-4-16(12-26)22(27)18-9-8-15-7-6-14-3-1-5-17(18)21(14)15/h1,3,5,8-9,11,13,16H,2,4,6-7,10,12H2,(H2,23,24,25)
• InChIKey: PSUIRJXAABBKFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]pyrimidin-4-amine
• IUPAC传统名: 6-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]pyrimidin-4-amine
• 别名: [1-(6-aminopyrimidin-4-yl)piperidin-3-yl](1,2-dihydroacenaphthylen-5-yl)methanone

理论计算性质

JChem

• Acid pKa: 16.182055
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4607222
• LogD (pH = 7.4): 3.799439
• Log P: 4.0536194
• 摩尔折射率: 109.2537 cm^3
• 极化性: 41.09601 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: 4.0
• LOG S: -6.34
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 3