5-methyl-N-[2-(pyridin-2-yl)ethyl]-6-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 331835
• 分子式: C24H23N5OS
• 平均质量: 429.53732
• 单一同位素质量: 429.16233138
• SMILES: c1(c(c2c(s1)ncnc2NCCc1ncccc1)C)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1sc2c(c1C)c(NCCc1ccccn1)ncn2)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C24H23N5OS/c1-16-20-22(26-12-9-19-8-4-5-11-25-19)27-15-28-23(20)31-21(16)24(30)29-13-10-17-6-2-3-7-18(17)14-29/h2-8,11,15H,9-10,12-14H2,1H3,(H,26,27,28)
• InChIKey: QDSOXMKVVITXRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.909472
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6448815
• LogD (pH = 7.4): 3.8896396
• Log P: 3.893958
• 摩尔折射率: 124.7745 cm^3
• 极化性: 46.48793 Å^3
• 极化表面积: 71.01 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: 1
• Log P: 4.04
• LOG S: -6.54
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5