4-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]-6-methylpyrimidin-2-amine

• ChemBase编号: 421560
• 分子式: C24H24N4O2
• 平均质量: 400.47296
• 单一同位素质量: 400.18992603
• SMILES: N1(C(=O)c2nc(nc(c2)C)N)CC(C(=O)c2c3c4c(cc2)CCc4ccc3)CCC1
• Canonical SMILES: Cc1nc(N)nc(c1)C(=O)N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2
• InChI: InChI=1S/C24H24N4O2/c1-14-12-20(27-24(25)26-14)23(30)28-11-3-5-17(13-28)22(29)19-10-9-16-8-7-15-4-2-6-18(19)21(15)16/h2,4,6,9-10,12,17H,3,5,7-8,11,13H2,1H3,(H2,25,26,27)
• InChIKey: FPCGUHNINVKXQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]-6-methylpyrimidin-2-amine
• 别名: {1-[(2-amino-6-methyl-4-pyrimidinyl)carbonyl]-3-piperidinyl}(1,2-dihydro-5-acenaphthylenyl)methanone

理论计算性质

JChem

• Acid pKa: 15.935876
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.249649
• LogD (pH = 7.4): 3.2506466
• Log P: 3.2506592
• 摩尔折射率: 117.2354 cm^3
• 极化性: 44.552612 Å^3
• 极化表面积: 89.18 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: 4
• 质子供体: 1
• Log P: 3.03
• LOG S: -5.45
• 极化表面积: 89.18 Å^2
• 可自由旋转的化学键: 3