N-methyl-N-({4-oxo-3H,4H-thieno[3,2-d]pyrimidin-2-yl}methyl)-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide

• ChemBase编号: 432762
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: c12c(=O)[nH]c(nc1ccs2)CN(C(=O)CCc1c2c(n[nH]1)CCCC2)C
• Canonical SMILES: O=C(N(Cc1nc2ccsc2c(=O)[nH]1)C)CCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C18H21N5O2S/c1-23(10-15-19-14-8-9-26-17(14)18(25)20-15)16(24)7-6-13-11-4-2-3-5-12(11)21-22-13/h8-9H,2-7,10H2,1H3,(H,21,22)(H,19,20,25)
• InChIKey: JRACCLYKYKNSJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-({4-oxo-3H,4H-thieno[3,2-d]pyrimidin-2-yl}methyl)-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide
• IUPAC传统名: N-methyl-N-({4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl}methyl)-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide
• 别名: N-methyl-N-[(4-oxo-3,4-dihydrothieno[3,2-d]pyrimidin-2-yl)methyl]-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 8.967428
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.476993
• LogD (pH = 7.4): 1.4679289
• Log P: 1.478071
• 摩尔折射率: 102.0802 cm^3
• 极化性: 37.024376 Å^3
• 极化表面积: 90.45 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: 4
• 质子供体: 2
• Log P: 0.72
• LOG S: -2.52
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 5