N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-methylpyrido[2,3-d]pyrimidin-4-amine

• ChemBase编号: 838203
• 分子式: C18H18N4O
• 平均质量: 306.36172
• 单一同位素质量: 306.14806122
• SMILES: c1(nc(nc2c1cccn2)C)NCC1c2c(CCO1)cccc2
• Canonical SMILES: Cc1nc(NCC2OCCc3c2cccc3)c2c(n1)nccc2
• InChI: InChI=1S/C18H18N4O/c1-12-21-17-15(7-4-9-19-17)18(22-12)20-11-16-14-6-3-2-5-13(14)8-10-23-16/h2-7,9,16H,8,10-11H2,1H3,(H,19,20,21,22)
• InChIKey: LVPQGNZCBMYVGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-methylpyrido[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-methylpyrido[2,3-d]pyrimidin-4-amine
• 别名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-methylpyrido[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.254148
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9787424
• LogD (pH = 7.4): 2.978811
• Log P: 2.978812
• 摩尔折射率: 91.984 cm^3
• 极化性: 34.22813 Å^3
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.89
• LOG S: -4.06
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 3