5-methyl-N-(1,2-oxazol-3-ylmethyl)-4-[(oxolan-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 769483
• 分子式: C17H19N5O3S
• 平均质量: 373.42946
• 单一同位素质量: 373.12086049
• SMILES: c1(c(c2c(s1)ncnc2NCC1OCCC1)C)C(=O)NCc1nocc1
• Canonical SMILES: O=C(c1sc2c(c1C)c(NCC1CCCO1)ncn2)NCc1nocc1
• InChI: InChI=1S/C17H19N5O3S/c1-10-13-15(18-8-12-3-2-5-24-12)20-9-21-17(13)26-14(10)16(23)19-7-11-4-6-25-22-11/h4,6,9,12H,2-3,5,7-8H2,1H3,(H,19,23)(H,18,20,21)
• InChIKey: WEZZNUBZNKZWEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-(1,2-oxazol-3-ylmethyl)-4-[(oxolan-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 5-methyl-N-(1,2-oxazol-3-ylmethyl)-4-[(oxolan-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-(3-isoxazolylmethyl)-5-methyl-4-[(tetrahydro-2-furanylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.68
• LOG S: -4.63
• 极化表面积: 102.17 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 2
• LogD (pH = 5.5): 1.6682262
• LogD (pH = 7.4): 1.6696957
• Log P: 1.6697146
• 摩尔折射率: 99.1098 cm^3
• 极化性: 36.491505 Å^3
• 极化表面积: 102.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.347087
• 质子受体: 6