2-{5-methyl-4-[4-(morpholin-4-yl)piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carbonyl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 649480
• 分子式: C26H31N5O2S
• 平均质量: 477.62164
• 单一同位素质量: 477.21984626
• SMILES: c1(c(c2c(s1)ncnc2N1CCC(N2CCOCC2)CC1)C)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)N1CCC(CC1)N1CCOCC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C26H31N5O2S/c1-18-22-24(30-10-7-21(8-11-30)29-12-14-33-15-13-29)27-17-28-25(22)34-23(18)26(32)31-9-6-19-4-2-3-5-20(19)16-31/h2-5,17,21H,6-16H2,1H3
• InChIKey: FTACOBWEBZYSOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-methyl-4-[4-(morpholin-4-yl)piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carbonyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-{5-methyl-4-[4-(morpholin-4-yl)piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carbonyl}-3,4-dihydro-1H-isoquinoline
• 别名: 2-({5-methyl-4-[4-(4-morpholinyl)-1-piperidinyl]thieno[2,3-d]pyrimidin-6-yl}carbonyl)-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4639374
• LogD (pH = 7.4): 3.1247175
• Log P: 3.5122442
• 摩尔折射率: 136.902 cm^3
• 极化性: 51.52629 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.45
• LOG S: -4.38
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3