2-(dimethylamino)-7-[4-(1H-pyrazol-4-yl)butanoyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 714826
• 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)CCCc1c[nH]nc1)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)N(C)C)CCCc1c[nH]nc1
• InChI: InChI=1S/C16H22N6O2/c1-21(2)16-19-13-10-22(7-6-12(13)15(24)20-16)14(23)5-3-4-11-8-17-18-9-11/h8-9H,3-7,10H2,1-2H3,(H,17,18)(H,19,20,24)
• InChIKey: GYODBDRHMVLKGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.006354
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.24673821
• LogD (pH = 7.4): -0.2154336
• Log P: -0.205395
• 摩尔折射率: 91.8154 cm^3
• 极化性: 33.706367 Å^3
• 极化表面积: 93.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.31
• LOG S: -3.18
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 5