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

• ChemBase编号: 787197
• 分子式: C21H24N4O2S
• 平均质量: 396.50586
• 单一同位素质量: 396.16199703
• SMILES: c1(c(c2c(s1)ncnc2NC[C@@H]1Oc2c(CC1)cccc2)C)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1sc2c(c1C)c(NC[C@H]1CCc3c(O1)cccc3)ncn2)C
• InChI: InChI=1S/C21H24N4O2S/c1-12(2)25-20(26)18-13(3)17-19(23-11-24-21(17)28-18)22-10-15-9-8-14-6-4-5-7-16(14)27-15/h4-7,11-12,15H,8-10H2,1-3H3,(H,25,26)(H,22,23,24)/t15-/m1/s1
• InChIKey: VRQJTLITRAOHJI-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-(propan-2-yl)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-{[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]amino}-N-isopropyl-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-{[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]amino}-N-isopropyl-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.743965
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.0408025
• LogD (pH = 7.4): 4.042273
• Log P: 4.042292
• 摩尔折射率: 112.6231 cm^3
• 极化性: 42.16559 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: 4.41
• LOG S: -6.09
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 4