5-methyl-N-(oxolan-3-yl)-6-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidine-1-carbonyl]thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 828180
• 分子式: C26H31N5O2S
• 平均质量: 477.62164
• 单一同位素质量: 477.21984626
• SMILES: c1(c(c2c(s1)ncnc2NC1CCOC1)C)C(=O)N1CCC(N2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)NC1COCC1)N1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C26H31N5O2S/c1-17-22-24(29-20-9-13-33-15-20)27-16-28-25(22)34-23(17)26(32)30-11-7-21(8-12-30)31-10-6-18-4-2-3-5-19(18)14-31/h2-5,16,20-21H,6-15H2,1H3,(H,27,28,29)
• InChIKey: BRYGTXXDWHKUHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-(oxolan-3-yl)-6-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidine-1-carbonyl]thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 6-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]-5-methyl-N-(oxolan-3-yl)thieno[2,3-d]pyrimidin-4-amine
• 别名: 6-{[4-(3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]carbonyl}-5-methyl-N-(tetrahydro-3-furanyl)thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.803988
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.12613158
• LogD (pH = 7.4): 1.5299414
• Log P: 2.9967053
• 摩尔折射率: 137.2028 cm^3
• 极化性: 51.45109 Å^3
• 极化表面积: 70.59 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: 5
• 质子供体: 1
• Log P: 2.63
• LOG S: -4.99
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 4