2-(2-aminoethyl)-5,6-dimethyl-N-[2-(pyridin-3-yloxy)propyl]thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 863622
• 分子式: C18H23N5OS
• 平均质量: 357.47312
• 单一同位素质量: 357.16233138
• SMILES: c12c(sc(c2C)C)nc(nc1NCC(Oc1cnccc1)C)CCN
• Canonical SMILES: NCCc1nc(NCC(Oc2cccnc2)C)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C18H23N5OS/c1-11(24-14-5-4-8-20-10-14)9-21-17-16-12(2)13(3)25-18(16)23-15(22-17)6-7-19/h4-5,8,10-11H,6-7,9,19H2,1-3H3,(H,21,22,23)
• InChIKey: CVLQNFSMYDMFMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-aminoethyl)-5,6-dimethyl-N-[2-(pyridin-3-yloxy)propyl]thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 2-(2-aminoethyl)-5,6-dimethyl-N-[2-(pyridin-3-yloxy)propyl]thieno[2,3-d]pyrimidin-4-amine
• 别名: 2-(2-aminoethyl)-5,6-dimethyl-N-[2-(pyridin-3-yloxy)propyl]thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.033155
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.021091612
• LogD (pH = 7.4): 1.1990596
• Log P: 3.1807802
• 摩尔折射率: 102.1174 cm^3
• 极化性: 38.737568 Å^3
• 极化表面积: 85.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.06
• LOG S: -3.41
• 极化表面积: 85.95 Å^2
• 可自由旋转的化学键: 7