4-[4-(2,5-dihydro-1H-pyrrol-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl]-3-fluoropyridine

• ChemBase编号: 688018
• 分子式: C18H18FN5O
• 平均质量: 339.3668232
• 单一同位素质量: 339.14953844
• SMILES: c1(c2c(ncn1)CCN(C(=O)c1c(F)cncc1)CC2)N1CC=CC1
• Canonical SMILES: Fc1cnccc1C(=O)N1CCc2c(CC1)ncnc2N1CC=CC1
• InChI: InChI=1S/C18H18FN5O/c19-15-11-20-6-3-13(15)18(25)24-9-4-14-16(5-10-24)21-12-22-17(14)23-7-1-2-8-23/h1-3,6,11-12H,4-5,7-10H2
• InChIKey: CZJUSOFYTZYTPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2,5-dihydro-1H-pyrrol-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl]-3-fluoropyridine
• IUPAC传统名: 4-[4-(2,5-dihydropyrrol-1-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl]-3-fluoropyridine
• 别名: 4-(2,5-dihydro-1H-pyrrol-1-yl)-7-(3-fluoroisonicotinoyl)-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): 1.3747874
• LogD (pH = 7.4): 1.4132817
• Log P: 1.4137957
• 摩尔折射率: 94.8447 cm^3
• 极化性: 33.93965 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.66
• LOG S: -2.42
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 2