N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-4-oxo-1,4-dihydroquinoline-2-carboxamide

• ChemBase编号: 598161
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1([nH]c2c(c(=O)c1)cccc2)C(=O)NC1c2c(nc(nc2)N(C)C)CCC1
• Canonical SMILES: O=C(c1cc(=O)c2c([nH]1)cccc2)NC1CCCc2c1cnc(n2)N(C)C
• InChI: InChI=1S/C20H21N5O2/c1-25(2)20-21-11-13-15(8-5-9-16(13)24-20)23-19(27)17-10-18(26)12-6-3-4-7-14(12)22-17/h3-4,6-7,10-11,15H,5,8-9H2,1-2H3,(H,22,26)(H,23,27)
• InChIKey: DTNLTNQUXHJPSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-4-oxo-1,4-dihydroquinoline-2-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-4-oxo-1H-quinoline-2-carboxamide
• 别名: N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-4-oxo-1,4-dihydroquinoline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.328635
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.4370046
• LogD (pH = 7.4): 2.398851
• Log P: 2.4447913
• 摩尔折射率: 106.4524 cm^3
• 极化性: 38.313324 Å^3
• 极化表面积: 87.22 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: 2
• Log P: 3.01
• LOG S: -4.42
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 3