8-methoxy-N-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-amine

• ChemBase编号: 588579
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: n1(c2ncccn2)c(ccc1)CNC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)NCc1cccn1c1ncccn1
• InChI: InChI=1S/C19H20N4O2/c1-24-17-7-2-5-14-11-15(13-25-18(14)17)22-12-16-6-3-10-23(16)19-20-8-4-9-21-19/h2-10,15,22H,11-13H2,1H3
• InChIKey: ICNKVKPTRCNIFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-N-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-amine
• IUPAC传统名: 8-methoxy-N-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-amine
• 别名: (8-methoxy-3,4-dihydro-2H-chromen-3-yl){[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.21510069
• LogD (pH = 7.4): 1.3430789
• Log P: 2.754424
• 摩尔折射率: 105.5414 cm^3
• 极化性: 36.728592 Å^3
• 极化表面积: 61.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.11
• 极化表面积: 61.2 Å^2
• 可自由旋转的化学键: 4