N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-5-methyl-6-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 670456
• 分子式: C27H26N4O2S
• 平均质量: 470.58594
• 单一同位素质量: 470.17764709
• SMILES: c1(c(c2c(s1)ncnc2NCC1c2c(CCO1)cccc2)C)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)NCC1OCCc2c1cccc2)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C27H26N4O2S/c1-17-23-25(28-14-22-21-9-5-4-7-19(21)11-13-33-22)29-16-30-26(23)34-24(17)27(32)31-12-10-18-6-2-3-8-20(18)15-31/h2-9,16,22H,10-15H2,1H3,(H,28,29,30)
• InChIKey: QHTBBHRYONEXMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-5-methyl-6-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methylthieno[2,3-d]pyrimidin-4-amine
• 别名: N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-6-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-5-methylthieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.26029
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.8443694
• LogD (pH = 7.4): 4.8458076
• Log P: 4.845826
• 摩尔折射率: 136.7775 cm^3
• 极化性: 51.025906 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.99
• LOG S: -6.95
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4