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

• ChemBase编号: 372235
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: c1([nH]c(=O)c2c(n1)CN(C(=O)c1[nH]nc(c1)CCC)CC2)N(C)C
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCc2c(C1)nc([nH]c2=O)N(C)C
• InChI: InChI=1S/C16H22N6O2/c1-4-5-10-8-12(20-19-10)15(24)22-7-6-11-13(9-22)17-16(21(2)3)18-14(11)23/h8H,4-7,9H2,1-3H3,(H,19,20)(H,17,18,23)
• InChIKey: OAPSEIPPVDTJHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.936118
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.086151175
• LogD (pH = 7.4): 0.109996185
• Log P: 0.1217781
• 摩尔折射率: 92.2589 cm^3
• 极化性: 33.428696 Å^3
• 极化表面积: 93.69 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: 2
• Log P: -0.28
• LOG S: -2.68
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 4