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

• ChemBase编号: 462894
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n1c(nc2c(c1NCc1c(c3c(o1)cccc3)C)CCNC2)N(C)C
• Canonical SMILES: CN(c1nc(NCc2oc3c(c2C)cccc3)c2c(n1)CNCC2)C
• InChI: InChI=1S/C19H23N5O/c1-12-13-6-4-5-7-16(13)25-17(12)11-21-18-14-8-9-20-10-15(14)22-19(23-18)24(2)3/h4-7,20H,8-11H2,1-3H3,(H,21,22,23)
• InChIKey: SWPJSOGRMAKFLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.80389
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.57026666
• LogD (pH = 7.4): 2.2947605
• Log P: 2.9005291
• 摩尔折射率: 102.012 cm^3
• 极化性: 38.31666 Å^3
• 极化表面积: 66.22 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: 3.58
• LOG S: -3.71
• 极化表面积: 66.22 Å^2
• 可自由旋转的化学键: 4