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

• ChemBase编号: 792055
• 分子式: C20H29N5O2S
• 平均质量: 403.54156
• 单一同位素质量: 403.20419619
• SMILES: c1(c(c2c(s1)ncnc2NCCCN1CCOCC1)C)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(NCCCN1CCOCC1)ncn2)N1CCCCC1
• InChI: InChI=1S/C20H29N5O2S/c1-15-16-18(21-6-5-7-24-10-12-27-13-11-24)22-14-23-19(16)28-17(15)20(26)25-8-3-2-4-9-25/h14H,2-13H2,1H3,(H,21,22,23)
• InChIKey: HUQJYDJFKJJXBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[3-(morpholin-4-yl)propyl]-6-(piperidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 5-methyl-N-[3-(morpholin-4-yl)propyl]-6-(piperidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-amine
• 别名: 5-methyl-N-[3-(4-morpholinyl)propyl]-6-(1-piperidinylcarbonyl)thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.213844
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.36618087
• LogD (pH = 7.4): 1.8234048
• Log P: 2.0147812
• 摩尔折射率: 114.3204 cm^3
• 极化性: 42.68291 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.64
• LOG S: -3.33
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 6