2-(cyclopropylmethyl)-7-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 482446
• 分子式: C21H24N4O2S
• 平均质量: 396.50586
• 单一同位素质量: 396.16199703
• SMILES: c1(nc(c(o1)C)CN1Cc2c(c(=O)[nH]c(n2)CC2CC2)CC1)c1c(ccs1)C
• Canonical SMILES: Cc1oc(nc1CN1CCc2c(C1)nc([nH]c2=O)CC1CC1)c1sccc1C
• InChI: InChI=1S/C21H24N4O2S/c1-12-6-8-28-19(12)21-23-16(13(2)27-21)10-25-7-5-15-17(11-25)22-18(24-20(15)26)9-14-3-4-14/h6,8,14H,3-5,7,9-11H2,1-2H3,(H,22,24,26)
• InChIKey: WQIMHSZGJZKMOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-7-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-(cyclopropylmethyl)-7-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-(cyclopropylmethyl)-7-{[5-methyl-2-(3-methyl-2-thienyl)-1,3-oxazol-4-yl]methyl}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.188173
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9919275
• LogD (pH = 7.4): 2.4894512
• Log P: 2.507978
• 摩尔折射率: 120.0213 cm^3
• 极化性: 41.920795 Å^3
• 极化表面积: 70.73 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: 5
• 质子供体: 1
• Log P: 3.37
• LOG S: -4.97
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 5