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

• ChemBase编号: 343662
• 分子式: C19H19N5O3S
• 平均质量: 397.45086
• 单一同位素质量: 397.12086049
• SMILES: c1(c(c2c(s1)ncnc2NCc1occc1)C)C(=O)N(Cc1onc(c1)C)C
• Canonical SMILES: Cc1noc(c1)CN(C(=O)c1sc2c(c1C)c(ncn2)NCc1ccco1)C
• InChI: InChI=1S/C19H19N5O3S/c1-11-7-14(27-23-11)9-24(3)19(25)16-12(2)15-17(21-10-22-18(15)28-16)20-8-13-5-4-6-26-13/h4-7,10H,8-9H2,1-3H3,(H,20,21,22)
• InChIKey: YRIQMZBPEFYTEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(furan-2-ylmethyl)amino]-N,5-dimethyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-[(furan-2-ylmethyl)amino]-N,5-dimethyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-[(2-furylmethyl)amino]-N,5-dimethyl-N-[(3-methyl-5-isoxazolyl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 16.227861
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2280588
• LogD (pH = 7.4): 2.2294035
• Log P: 2.2294207
• 摩尔折射率: 107.7465 cm^3
• 极化性: 39.202938 Å^3
• 极化表面积: 97.29 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: 6
• 质子供体: 1
• Log P: 2.25
• LOG S: -4.44
• 极化表面积: 97.29 Å^2
• 可自由旋转的化学键: 6