2-(cyclopropylmethyl)-7-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 592342
• 分子式: C17H20N4O2S
• 平均质量: 344.4313
• 单一同位素质量: 344.1306969
• SMILES: c12c(nc([nH]c1=O)CC1CC1)CN(C(=O)Cc1nc(sc1)C)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)CC1CC1)Cc1csc(n1)C
• InChI: InChI=1S/C17H20N4O2S/c1-10-18-12(9-24-10)7-16(22)21-5-4-13-14(8-21)19-15(20-17(13)23)6-11-2-3-11/h9,11H,2-8H2,1H3,(H,19,20,23)
• InChIKey: VYAZTRHBRINFND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.187723
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.47274327
• LogD (pH = 7.4): 0.46794882
• Log P: 0.47418264
• 摩尔折射率: 91.3093 cm^3
• 极化性: 34.578804 Å^3
• 极化表面积: 74.66 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: 1
• Log P: 1.2
• LOG S: -2.74
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4