1-ethyl-5-[methyl({4-oxo-3H,4H-thieno[3,2-d]pyrimidin-2-yl}methyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 367822
• 分子式: C18H21N5O3S
• 平均质量: 387.45604
• 单一同位素质量: 387.13651056
• SMILES: c12c(nn(c1CCC(C2)N(Cc1nc2c(c(=O)[nH]1)scc2)C)CC)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N(Cc1nc2ccsc2c(=O)[nH]1)C)C(=O)O
• InChI: InChI=1S/C18H21N5O3S/c1-3-23-13-5-4-10(8-11(13)15(21-23)18(25)26)22(2)9-14-19-12-6-7-27-16(12)17(24)20-14/h6-7,10H,3-5,8-9H2,1-2H3,(H,25,26)(H,19,20,24)
• InChIKey: LNVMIDXYEDBNOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-[methyl({4-oxo-3H,4H-thieno[3,2-d]pyrimidin-2-yl}methyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC传统名: 1-ethyl-5-[methyl({4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl}methyl)amino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• 别名: 1-ethyl-5-{methyl[(4-oxo-3,4-dihydrothieno[3,2-d]pyrimidin-2-yl)methyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9957798
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.99203587
• LogD (pH = 7.4): -1.3243755
• Log P: -0.9891111
• 摩尔折射率: 115.2249 cm^3
• 极化性: 37.801857 Å^3
• 极化表面积: 99.82 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: 6
• 质子供体: 2
• Log P: 1.13
• LOG S: -2.99
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 5