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

• ChemBase编号: 694414
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: n1c(nc2c(c1NCCc1oc(cc1)C)CCN(C2)C(=O)C)N(C)C
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCCc1ccc(o1)C)N(C)C
• InChI: InChI=1S/C18H25N5O2/c1-12-5-6-14(25-12)7-9-19-17-15-8-10-23(13(2)24)11-16(15)20-18(21-17)22(3)4/h5-6H,7-11H2,1-4H3,(H,19,20,21)
• InChIKey: PITKFZDUOBUZQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 19.608047
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.64890015
• LogD (pH = 7.4): 1.2217077
• Log P: 1.2376933
• 摩尔折射率: 100.2241 cm^3
• 极化性: 36.034096 Å^3

Provided by Chembridge

• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.32