2-{5,6-dimethyl-4-[3-(piperidin-1-yl)azetidin-1-yl]thieno[2,3-d]pyrimidin-2-yl}ethan-1-amine

• ChemBase编号: 749608
• 分子式: C18H27N5S
• 平均质量: 345.50548
• 单一同位素质量: 345.19871689
• SMILES: c1(c2c(sc(c2C)C)nc(n1)CCN)N1CC(C1)N1CCCCC1
• Canonical SMILES: NCCc1nc(N2CC(C2)N2CCCCC2)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C18H27N5S/c1-12-13(2)24-18-16(12)17(20-15(21-18)6-7-19)23-10-14(11-23)22-8-4-3-5-9-22/h14H,3-11,19H2,1-2H3
• InChIKey: HPUQGWFFJFPBCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5,6-dimethyl-4-[3-(piperidin-1-yl)azetidin-1-yl]thieno[2,3-d]pyrimidin-2-yl}ethan-1-amine
• IUPAC传统名: 2-{5,6-dimethyl-4-[3-(piperidin-1-yl)azetidin-1-yl]thieno[2,3-d]pyrimidin-2-yl}ethanamine
• 别名: 2-[5,6-dimethyl-4-(3-piperidin-1-ylazetidin-1-yl)thieno[2,3-d]pyrimidin-2-yl]ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9543041
• LogD (pH = 7.4): 0.98250335
• Log P: 3.7345657
• 摩尔折射率: 101.4004 cm^3
• 极化性: 38.6394 Å^3
• 极化表面积: 58.28 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: 2.09
• LOG S: -2.49
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 4