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

• ChemBase编号: 781408
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: c1(c(c2c(s1)ncnc2NCC1OCCC1)C)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(NCC1CCCO1)ncn2)N1CCOCC1
• InChI: InChI=1S/C17H22N4O3S/c1-11-13-15(18-9-12-3-2-6-24-12)19-10-20-16(13)25-14(11)17(22)21-4-7-23-8-5-21/h10,12H,2-9H2,1H3,(H,18,19,20)
• InChIKey: CESGDVVXCGZUDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.518894
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5029315
• LogD (pH = 7.4): 1.5043813
• Log P: 1.5043998
• 摩尔折射率: 97.5486 cm^3
• 极化性: 36.3732 Å^3
• 极化表面积: 76.58 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: 1.59
• LOG S: -3.54
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 4