1-[2-(dimethylamino)-4-{[(5-methylfuran-2-yl)methyl]amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one

• ChemBase编号: 477750
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: n1c(nc2c(c1NCc1oc(cc1)C)CCN(C2)C(=O)C)N(C)C
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCc1ccc(o1)C)N(C)C
• InChI: InChI=1S/C17H23N5O2/c1-11-5-6-13(24-11)9-18-16-14-7-8-22(12(2)23)10-15(14)19-17(20-16)21(3)4/h5-6H,7-10H2,1-4H3,(H,18,19,20)
• InChIKey: MDRFDFMTNKRIBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)-4-{[(5-methylfuran-2-yl)methyl]amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
• IUPAC传统名: 1-[2-(dimethylamino)-4-{[(5-methylfuran-2-yl)methyl]amino}-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• 别名: 7-acetyl-N~2~,N~2~-dimethyl-N~4~-[(5-methyl-2-furyl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.186205
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6270402
• LogD (pH = 7.4): 1.1635816
• Log P: 1.1777335
• 摩尔折射率: 95.3587 cm^3
• 极化性: 34.27093 Å^3
• 极化表面积: 74.5 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: 1
• Log P: 2.5
• LOG S: -3.74
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 4