N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 454895
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c12C(C(=O)NCc3nc4c(cn3)CCC4)CC(=O)Nc1ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NCc1ncc2c(n1)CCC2
• InChI: InChI=1S/C19H20N4O3/c1-26-12-5-6-16-13(7-12)14(8-18(24)23-16)19(25)21-10-17-20-9-11-3-2-4-15(11)22-17/h5-7,9,14H,2-4,8,10H2,1H3,(H,21,25)(H,23,24)
• InChIKey: FJYJWPCANGXJEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-6-methoxy-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: N-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-ylmethyl)-6-methoxy-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.626226
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2164888
• LogD (pH = 7.4): 1.2165085
• Log P: 1.2165111
• 摩尔折射率: 96.8529 cm^3
• 极化性: 36.201054 Å^3
• 极化表面积: 93.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.71
• LOG S: -2.38
• 极化表面积: 93.21 Å^2
• 可自由旋转的化学键: 4