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

• ChemBase编号: 658727
• 分子式: C24H29N5OS
• 平均质量: 435.58496
• 单一同位素质量: 435.20928157
• SMILES: c1(c(c2c(s1)ncnc2NCCN1CCCCC1)C)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1sc2c(c1C)c(NCCN1CCCCC1)ncn2)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C24H29N5OS/c1-17-20-22(25-10-14-28-11-5-2-6-12-28)26-16-27-23(20)31-21(17)24(30)29-13-9-18-7-3-4-8-19(18)15-29/h3-4,7-8,16H,2,5-6,9-15H2,1H3,(H,25,26,27)
• InChIKey: IPPJSLNSYJHABT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[2-(piperidin-1-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-(piperidin-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-amine
• 别名: 6-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-5-methyl-N-[2-(1-piperidinyl)ethyl]thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.401106
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.935186
• LogD (pH = 7.4): 2.6508346
• Log P: 3.9376836
• 摩尔折射率: 128.3027 cm^3
• 极化性: 47.874813 Å^3
• 极化表面积: 61.36 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: 4.87
• LOG S: -5.24
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5