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

• ChemBase编号: 511329
• 分子式: C18H27N7O2
• 平均质量: 373.45268
• 单一同位素质量: 373.22262314
• SMILES: n1c(c2c(nc1N(C)C)CN(C(=O)C)CC2)NC(c1n(ncc1)C)COC
• Canonical SMILES: COCC(c1ccnn1C)Nc1nc(nc2c1CCN(C2)C(=O)C)N(C)C
• InChI: InChI=1S/C18H27N7O2/c1-12(26)25-9-7-13-14(10-25)21-18(23(2)3)22-17(13)20-15(11-27-5)16-6-8-19-24(16)4/h6,8,15H,7,9-11H2,1-5H3,(H,20,21,22)
• InChIKey: NYDASNFBFQHTPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)-4-{[2-methoxy-1-(1-methyl-1H-pyrazol-5-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-methoxy-1-(2-methylpyrazol-3-yl)ethyl]amino}-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• 别名: 7-acetyl-N~4~-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-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: 15.605859
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.24479164
• LogD (pH = 7.4): 0.26564518
• Log P: 0.27857834
• 摩尔折射率: 117.3127 cm^3
• 极化性: 38.60124 Å^3
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.54
• LOG S: -2.38
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 6