2-amino-7-[2-(dimethylamino)-2-(4-methylphenyl)acetyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 384324
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c12c(nc([nH]c1=O)N)CN(C(=O)C(c1ccc(cc1)C)N(C)C)CC2
• Canonical SMILES: CN(C(C(=O)N1CCc2c(C1)nc([nH]c2=O)N)c1ccc(cc1)C)C
• InChI: InChI=1S/C18H23N5O2/c1-11-4-6-12(7-5-11)15(22(2)3)17(25)23-9-8-13-14(10-23)20-18(19)21-16(13)24/h4-7,15H,8-10H2,1-3H3,(H3,19,20,21,24)
• InChIKey: MBEPUHWTRBHEJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-7-[2-(dimethylamino)-2-(4-methylphenyl)acetyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-amino-7-[2-(dimethylamino)-2-(4-methylphenyl)acetyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-amino-7-[(dimethylamino)(4-methylphenyl)acetyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.090229
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.356168
• LogD (pH = 7.4): 0.25176919
• Log P: 0.4378652
• 摩尔折射率: 96.9629 cm^3
• 极化性: 36.461388 Å^3
• 极化表面积: 91.03 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: 2
• Log P: 2.03
• LOG S: -3.42
• 极化表面积: 95.32 Å^2
• 可自由旋转的化学键: 3