2-(4-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}phenyl)-3H,4H,5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-4-one

• ChemBase编号: 364639
• 分子式: C21H23N5OS
• 平均质量: 393.50522
• 单一同位素质量: 393.16233138
• SMILES: [nH]1c(nc2c(c1=O)CNCC2)c1ccc(CN2C(c3nccs3)CCC2)cc1
• Canonical SMILES: O=c1[nH]c(nc2c1CNCC2)c1ccc(cc1)CN1CCCC1c1nccs1
• InChI: InChI=1S/C21H23N5OS/c27-20-16-12-22-8-7-17(16)24-19(25-20)15-5-3-14(4-6-15)13-26-10-1-2-18(26)21-23-9-11-28-21/h3-6,9,11,18,22H,1-2,7-8,10,12-13H2,(H,24,25,27)
• InChIKey: NJBTXVUDSNWIJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.115377
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0878963
• LogD (pH = 7.4): 0.2019074
• Log P: 1.1658624
• 摩尔折射率: 111.528 cm^3
• 极化性: 42.33972 Å^3
• 极化表面积: 69.62 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: 5
• 质子供体: 2
• Log P: 0.83
• LOG S: -2.78
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4