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

• ChemBase编号: 477229
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: c1(c(c2c(s1)ncnc2NCC1OCCC1)C)C(=O)N1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)C(=O)c1sc2c(c1C)c(NCC1CCCO1)ncn2
• InChI: InChI=1S/C19H26N4O2S/c1-12-5-7-23(8-6-12)19(24)16-13(2)15-17(21-11-22-18(15)26-16)20-10-14-4-3-9-25-14/h11-12,14H,3-10H2,1-2H3,(H,20,21,22)
• InChIKey: ZSJKJEZJKPRZSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.519106
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8588145
• LogD (pH = 7.4): 2.860267
• Log P: 2.8602855
• 摩尔折射率: 105.1647 cm^3
• 极化性: 39.317387 Å^3
• 极化表面积: 67.35 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: 3.14
• LOG S: -5.13
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4