7-amino-4-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-2-one

• ChemBase编号: 578242
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: c12NC(=O)CC(c2ccc(n1)N)c1cc(Cn2nccc2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)C1CC(=O)Nc2c1ccc(n2)N
• InChI: InChI=1S/C19H19N5O2/c1-26-16-5-3-12(9-13(16)11-24-8-2-7-21-24)15-10-18(25)23-19-14(15)4-6-17(20)22-19/h2-9,15H,10-11H2,1H3,(H3,20,22,23,25)
• InChIKey: MGKWPMTZEMSOLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-amino-4-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-2-one
• IUPAC传统名: 7-amino-4-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
• 别名: 7-amino-4-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]-3,4-dihydro-1,8-naphthyridin-2(1H)-one

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 11.934397
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7289201
• LogD (pH = 7.4): 2.067714
• Log P: 2.0744205
• 摩尔折射率: 111.9792 cm^3
• 极化性: 36.842182 Å^3
• 极化表面积: 95.06 Å^2

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: 1.61
• LOG S: -3.12
• 极化表面积: 95.06 Å^2