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

• ChemBase编号: 519741
• 分子式: C20H22N4O2S
• 平均质量: 382.47928
• 单一同位素质量: 382.14634696
• SMILES: c1(c(c2c(s1)ncnc2NC[C@@H]1Oc2c(CC1)cccc2)C)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1sc2c(c1C)c(NC[C@H]1CCc3c(O1)cccc3)ncn2
• InChI: InChI=1S/C20H22N4O2S/c1-3-21-19(25)17-12(2)16-18(23-11-24-20(16)27-17)22-10-14-9-8-13-6-4-5-7-15(13)26-14/h4-7,11,14H,3,8-10H2,1-2H3,(H,21,25)(H,22,23,24)/t14-/m1/s1
• InChIKey: DEOZXQDNICXYFK-CQSZACIVSA-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-ethyl-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-{[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]amino}-N-ethyl-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-{[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]amino}-N-ethyl-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.633509
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.624225
• LogD (pH = 7.4): 3.625698
• Log P: 3.625717
• 摩尔折射率: 108.2043 cm^3
• 极化性: 40.327274 Å^3
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.1
• LOG S: -5.87
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 4