7-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 386380
• 分子式: C15H17N5O2
• 平均质量: 299.32778
• 单一同位素质量: 299.13822481
• SMILES: C1(C(=O)N2Cc3c(c(=O)[nH]cn3)CC2)(CC1)Cn1nccc1
• Canonical SMILES: O=C(C1(CC1)Cn1cccn1)N1CCc2c(C1)nc[nH]c2=O
• InChI: InChI=1S/C15H17N5O2/c21-13-11-2-7-19(8-12(11)16-10-17-13)14(22)15(3-4-15)9-20-6-1-5-18-20/h1,5-6,10H,2-4,7-9H2,(H,16,17,21)
• InChIKey: NQKNXWGTERTNTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-[1-(pyrazol-1-ylmethyl)cyclopropanecarbonyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]carbonyl}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.365082
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5704355
• LogD (pH = 7.4): -0.57438576
• Log P: -0.5702391
• 摩尔折射率: 91.2205 cm^3
• 极化性: 30.006311 Å^3
• 极化表面积: 79.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.65
• LOG S: -2.14
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 3