N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine

• ChemBase编号: 433902
• 分子式: C18H18N4O3
• 平均质量: 338.36052
• 单一同位素质量: 338.13789046
• SMILES: c1(nc(nc2c1cccn2)C)NCc1c(cc2c(c1)OCCO2)OC
• Canonical SMILES: COc1cc2OCCOc2cc1CNc1nc(C)nc2c1cccn2
• InChI: InChI=1S/C18H18N4O3/c1-11-21-17-13(4-3-5-19-17)18(22-11)20-10-12-8-15-16(9-14(12)23-2)25-7-6-24-15/h3-5,8-9H,6-7,10H2,1-2H3,(H,19,20,21,22)
• InChIKey: SHNVIAPQZXTNKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine
• 别名: N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.346054
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.2434351
• LogD (pH = 7.4): 2.2435012
• Log P: 2.243502
• 摩尔折射率: 95.3813 cm^3
• 极化性: 35.650238 Å^3
• 极化表面积: 78.39 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: 6
• 质子供体: 1
• Log P: 1.27
• LOG S: -4.07
• 极化表面积: 78.39 Å^2
• 可自由旋转的化学键: 4