3-(1,2-dihydroacenaphthylene-5-carbonyl)-1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperidine

• ChemBase编号: 550606
• 分子式: C26H24N4O2
• 平均质量: 424.49436
• 单一同位素质量: 424.18992603
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1CC(C(=O)c2c3c4c(cc2)CCc4ccc3)CCC1
• Canonical SMILES: O=C(c1ccc2c3c1cccc3CC2)C1CCCN(C1)C(=O)c1c(C)nc2n1cccn2
• InChI: InChI=1S/C26H24N4O2/c1-16-23(30-14-4-12-27-26(30)28-16)25(32)29-13-3-6-19(15-29)24(31)21-11-10-18-9-8-17-5-2-7-20(21)22(17)18/h2,4-5,7,10-12,14,19H,3,6,8-9,13,15H2,1H3
• InChIKey: VQYHINMOVUJSMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,2-dihydroacenaphthylene-5-carbonyl)-1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperidine
• IUPAC传统名: 3-(1,2-dihydroacenaphthylene-5-carbonyl)-1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperidine
• 别名: 1,2-dihydro-5-acenaphthylenyl{1-[(2-methylimidazo[1,2-a]pyrimidin-3-yl)carbonyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.305655
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6924338
• LogD (pH = 7.4): 2.6925085
• Log P: 2.6925094
• 摩尔折射率: 124.9058 cm^3
• 极化性: 47.285286 Å^3
• 极化表面积: 67.57 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: 5
• 质子供体: 0
• Log P: 3.15
• LOG S: -5.17
• 极化表面积: 67.57 Å^2
• 可自由旋转的化学键: 3