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

• ChemBase编号: 794218
• 分子式: C22H21N5O2S2
• 平均质量: 451.56444
• 单一同位素质量: 451.11366694
• SMILES: c1(c(c2c(s1)ncnc2NC[C@@H]1Oc2c(CC1)cccc2)C)C(=O)NCc1nccs1
• Canonical SMILES: O=C(c1sc2c(c1C)c(NC[C@H]1CCc3c(O1)cccc3)ncn2)NCc1nccs1
• InChI: InChI=1S/C22H21N5O2S2/c1-13-18-20(24-10-15-7-6-14-4-2-3-5-16(14)29-15)26-12-27-22(18)31-19(13)21(28)25-11-17-23-8-9-30-17/h2-5,8-9,12,15H,6-7,10-11H2,1H3,(H,25,28)(H,24,26,27)/t15-/m1/s1
• InChIKey: OAKXXGSDTZFTEI-OAHLLOKOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.330482
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.7236583
• LogD (pH = 7.4): 3.72532
• Log P: 3.7253413
• 摩尔折射率: 122.6037 cm^3
• 极化性: 45.885914 Å^3
• 极化表面积: 89.03 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: 2
• Log P: 3.89
• LOG S: -6.65
• 极化表面积: 89.03 Å^2
• 可自由旋转的化学键: 6