5-fluoro-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-4-(pyrrolidin-1-yl)pyrimidin-2-amine

• ChemBase编号: 549072
• 分子式: C19H23FN4O2
• 平均质量: 358.4099232
• 单一同位素质量: 358.18050422
• SMILES: n1c(c(cnc1NCC1Cc2c(OC1)cc(cc2)OC)F)N1CCCC1
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNc1ncc(c(n1)N1CCCC1)F
• InChI: InChI=1S/C19H23FN4O2/c1-25-15-5-4-14-8-13(12-26-17(14)9-15)10-21-19-22-11-16(20)18(23-19)24-6-2-3-7-24/h4-5,9,11,13H,2-3,6-8,10,12H2,1H3,(H,21,22,23)
• InChIKey: PMZOVAUMDIXSHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-4-(pyrrolidin-1-yl)pyrimidin-2-amine
• IUPAC传统名: 5-fluoro-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-4-(pyrrolidin-1-yl)pyrimidin-2-amine
• 别名: 5-fluoro-N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-4-pyrrolidin-1-ylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.135927
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9067674
• LogD (pH = 7.4): 3.0803118
• Log P: 3.0830889
• 摩尔折射率: 100.2968 cm^3
• 极化性: 36.502304 Å^3
• 极化表面积: 59.51 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: 4
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.31
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 5