2-[4-({methyl[2-(pyridin-2-yl)ethyl]amino}methyl)phenyl]-3H,4H,5H,7H-thieno[3,4-d]pyrimidin-4-one

• ChemBase编号: 651518
• 分子式: C21H22N4OS
• 平均质量: 378.49058
• 单一同位素质量: 378.15143234
• SMILES: [nH]1c(nc2c(c1=O)CSC2)c1ccc(CN(CCc2ncccc2)C)cc1
• Canonical SMILES: CN(Cc1ccc(cc1)c1nc2CSCc2c(=O)[nH]1)CCc1ccccn1
• InChI: InChI=1S/C21H22N4OS/c1-25(11-9-17-4-2-3-10-22-17)12-15-5-7-16(8-6-15)20-23-19-14-27-13-18(19)21(26)24-20/h2-8,10H,9,11-14H2,1H3,(H,23,24,26)
• InChIKey: YDXSFFZDNXEXJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({methyl[2-(pyridin-2-yl)ethyl]amino}methyl)phenyl]-3H,4H,5H,7H-thieno[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-[4-({methyl[2-(pyridin-2-yl)ethyl]amino}methyl)phenyl]-3H,5H,7H-thieno[3,4-d]pyrimidin-4-one
• 别名: 2-[4-({methyl[2-(2-pyridinyl)ethyl]amino}methyl)phenyl]-5,7-dihydrothieno[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.222207
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8339116
• LogD (pH = 7.4): 0.8284569
• Log P: 1.8028717
• 摩尔折射率: 111.3119 cm^3
• 极化性: 42.176163 Å^3
• 极化表面积: 57.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.21
• LOG S: -1.69
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6