2-(cyclopropylmethyl)-7-(4-hydroxy-2-methylpyrimidine-5-carbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 515092
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: c12c(nc([nH]c1=O)CC1CC1)CN(C(=O)c1c(nc(nc1)C)O)CC2
• Canonical SMILES: Cc1ncc(c(n1)O)C(=O)N1CCc2c(C1)nc([nH]c2=O)CC1CC1
• InChI: InChI=1S/C17H19N5O3/c1-9-18-7-12(16(24)19-9)17(25)22-5-4-11-13(8-22)20-14(21-15(11)23)6-10-2-3-10/h7,10H,2-6,8H2,1H3,(H,18,19,24)(H,20,21,23)
• InChIKey: QLFUJKWVUHKBBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-7-(4-hydroxy-2-methylpyrimidine-5-carbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-(cyclopropylmethyl)-7-(4-hydroxy-2-methylpyrimidine-5-carbonyl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-(cyclopropylmethyl)-7-[(4-hydroxy-2-methylpyrimidin-5-yl)carbonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.180015
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0061733
• LogD (pH = 7.4): 0.9997242
• Log P: 1.0062616
• 摩尔折射率: 91.5639 cm^3
• 极化性: 33.604168 Å^3
• 极化表面积: 107.78 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: 6
• 质子供体: 2
• Log P: -0.48
• LOG S: -2.59
• 极化表面积: 112.07 Å^2
• 可自由旋转的化学键: 3