N4-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-N2,N2-dimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine

• ChemBase编号: 817802
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: n1c(nc2c(c1NCc1cc3c(OC(C3)(C)C)cc1)CCNC2)N(C)C
• Canonical SMILES: CN(c1nc(NCc2ccc3c(c2)CC(O3)(C)C)c2c(n1)CNCC2)C
• InChI: InChI=1S/C20H27N5O/c1-20(2)10-14-9-13(5-6-17(14)26-20)11-22-18-15-7-8-21-12-16(15)23-19(24-18)25(3)4/h5-6,9,21H,7-8,10-12H2,1-4H3,(H,22,23,24)
• InChIKey: DVAPRJSKCHICHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-N2,N2-dimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• IUPAC传统名: N4-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-N2,N2-dimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• 别名: N~4~-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-N~2~,N~2~-dimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 19.329716
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.5563693
• LogD (pH = 7.4): 2.281024
• Log P: 2.8873522
• 摩尔折射率: 107.082 cm^3
• 极化性: 39.403263 Å^3
• 极化表面积: 62.31 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: 4
• 质子供体: 2
• Log P: 3.62
• LOG S: -3.86
• 极化表面积: 62.31 Å^2
• 可自由旋转的化学键: 4