2-ethyl-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 545442
• 分子式: C19H24N6
• 平均质量: 336.43406
• 单一同位素质量: 336.2062448
• SMILES: c12n(c(cn1)CNc1nc(nc3c1CCNCC3)CC)cccc2C
• Canonical SMILES: CCc1nc(NCc2cnc3n2cccc3C)c2c(n1)CCNCC2
• InChI: InChI=1S/C19H24N6/c1-3-17-23-16-7-9-20-8-6-15(16)18(24-17)21-11-14-12-22-19-13(2)5-4-10-25(14)19/h4-5,10,12,20H,3,6-9,11H2,1-2H3,(H,21,23,24)
• InChIKey: PRQZYDGVVCMDRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-ethyl-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-ethyl-N-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: 2.07
• LOG S: -2.41
• 极化表面积: 67.14 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 18.560566
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.790118
• LogD (pH = 7.4): 0.19015531
• Log P: 2.3620481
• 摩尔折射率: 102.6254 cm^3
• 极化性: 37.44107 Å^3
• 极化表面积: 67.14 Å^2
• 可自由旋转的化学键: 4