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

• ChemBase编号: 860211
• 分子式: C20H23N5OS
• 平均质量: 381.49452
• 单一同位素质量: 381.16233138
• SMILES: c1(c(c2c(s1)ncnc2NCc1ncccc1)C)C(=O)N1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)C(=O)c1sc2c(c1C)c(ncn2)NCc1ccccn1
• InChI: InChI=1S/C20H23N5OS/c1-13-6-9-25(10-7-13)20(26)17-14(2)16-18(23-12-24-19(16)27-17)22-11-15-5-3-4-8-21-15/h3-5,8,12-13H,6-7,9-11H2,1-2H3,(H,22,23,24)
• InChIKey: WMWCQGFXISWLEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-6-(4-methylpiperidine-1-carbonyl)-N-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 5-methyl-6-(4-methylpiperidine-1-carbonyl)-N-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
• 别名: 5-methyl-6-[(4-methyl-1-piperidinyl)carbonyl]-N-(2-pyridinylmethyl)thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.491713
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.025739
• LogD (pH = 7.4): 3.0299156
• Log P: 3.029969
• 摩尔折射率: 108.8435 cm^3
• 极化性: 40.662724 Å^3
• 极化表面积: 71.01 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: 2.63
• LOG S: -5.39
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4