3-(1-methyl-1H-imidazole-2-carbonyl)-1-{6-methylthieno[2,3-d]pyrimidin-4-yl}piperidine

• ChemBase编号: 478556
• 分子式: C17H19N5OS
• 平均质量: 341.43066
• 单一同位素质量: 341.13103125
• SMILES: c12c(N3CC(C(=O)c4n(ccn4)C)CCC3)ncnc1sc(c2)C
• Canonical SMILES: Cc1sc2c(c1)c(ncn2)N1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C17H19N5OS/c1-11-8-13-15(19-10-20-17(13)24-11)22-6-3-4-12(9-22)14(23)16-18-5-7-21(16)2/h5,7-8,10,12H,3-4,6,9H2,1-2H3
• InChIKey: UUYDSNAYGMQJGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-imidazole-2-carbonyl)-1-{6-methylthieno[2,3-d]pyrimidin-4-yl}piperidine
• IUPAC传统名: 3-(1-methylimidazole-2-carbonyl)-1-{6-methylthieno[2,3-d]pyrimidin-4-yl}piperidine
• 别名: (1-methyl-1H-imidazol-2-yl)[1-(6-methylthieno[2,3-d]pyrimidin-4-yl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 15.565226
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0733933
• LogD (pH = 7.4): 3.1071525
• Log P: 3.1075926
• 摩尔折射率: 95.1871 cm^3
• 极化性: 35.52128 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.67
• LOG S: -3.12
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3