8-{[4-(2,5-dihydro-1H-pyrrol-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]methyl}quinoline

• ChemBase编号: 777572
• 分子式: C22H23N5
• 平均质量: 357.45152
• 单一同位素质量: 357.19534576
• SMILES: c1(c2c(ncn1)CCN(Cc1c3ncccc3ccc1)CC2)N1CC=CC1
• Canonical SMILES: C1=CCN(C1)c1ncnc2c1CCN(CC2)Cc1cccc2c1nccc2
• InChI: InChI=1S/C22H23N5/c1-2-12-27(11-1)22-19-8-13-26(14-9-20(19)24-16-25-22)15-18-6-3-5-17-7-4-10-23-21(17)18/h1-7,10,16H,8-9,11-15H2
• InChIKey: MPINRNXGDCCGEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[4-(2,5-dihydro-1H-pyrrol-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]methyl}quinoline
• IUPAC传统名: 8-{[4-(2,5-dihydropyrrol-1-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]methyl}quinoline
• 别名: 4-(2,5-dihydro-1H-pyrrol-1-yl)-7-(quinolin-8-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6557005
• LogD (pH = 7.4): 2.448204
• Log P: 3.2898252
• 摩尔折射率: 110.3774 cm^3
• 极化性: 42.173508 Å^3
• 极化表面积: 45.15 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: 0
• Log P: 2.15
• LOG S: -2.63
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 3