4-{[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]amino}-N-(furan-2-ylmethyl)-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 349115
• 分子式: C24H24N4O3S
• 平均质量: 448.53736
• 单一同位素质量: 448.15691165
• SMILES: c1(c(c2c(s1)ncnc2NC[C@@H]1Oc2c(CC1)cccc2)C)C(=O)N(Cc1occc1)C
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)NC[C@H]1CCc2c(O1)cccc2)N(Cc1ccco1)C
• InChI: InChI=1S/C24H24N4O3S/c1-15-20-22(25-12-17-10-9-16-6-3-4-8-19(16)31-17)26-14-27-23(20)32-21(15)24(29)28(2)13-18-7-5-11-30-18/h3-8,11,14,17H,9-10,12-13H2,1-2H3,(H,25,26,27)/t17-/m1/s1
• InChIKey: QIBOTBIKKNBHKL-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]amino}-N-(furan-2-ylmethyl)-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-{[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]amino}-N-(furan-2-ylmethyl)-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-{[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]amino}-N-(2-furylmethyl)-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 17.486658
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.2758365
• LogD (pH = 7.4): 4.2772865
• Log P: 4.2773046
• 摩尔折射率: 125.3559 cm^3
• 极化性: 46.791775 Å^3
• 极化表面积: 80.49 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: 5
• 质子供体: 1
• Log P: 4.63
• LOG S: -5.81
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6