7-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-2-(dimethylamino)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 740114
• 分子式: C16H20N6O2
• 平均质量: 328.369
• 单一同位素质量: 328.16477391
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1Cc2c(c(=O)[nH]c(n2)N(C)C)CC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)N1CCc2c(C1)nc([nH]c2=O)N(C)C
• InChI: InChI=1S/C16H20N6O2/c1-21(2)16-17-12-8-22(7-6-10(12)14(23)18-16)15(24)13-9-4-3-5-11(9)19-20-13/h3-8H2,1-2H3,(H,19,20)(H,17,18,23)
• InChIKey: NWWGOKMJEZWQOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-2-(dimethylamino)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-2-(dimethylamino)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-(dimethylamino)-7-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.006283
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.051534973
• LogD (pH = 7.4): 0.07305206
• Log P: 0.082931824
• 摩尔折射率: 91.1027 cm^3
• 极化性: 32.643703 Å^3
• 极化表面积: 93.69 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.68
• LOG S: -2.32
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 2