3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-{thieno[2,3-d]pyrimidin-4-yl}piperidine

• ChemBase编号: 660990
• 分子式: C18H21N5S
• 平均质量: 339.45784
• 单一同位素质量: 339.1517667
• SMILES: c1(c2c(ncn1)scc2)N1CC(c2n(CC3CC3)ccn2)CCC1
• Canonical SMILES: C1CC(CN(C1)c1ncnc2c1ccs2)c1nccn1CC1CC1
• InChI: InChI=1S/C18H21N5S/c1-2-14(16-19-6-8-23(16)10-13-3-4-13)11-22(7-1)17-15-5-9-24-18(15)21-12-20-17/h5-6,8-9,12-14H,1-4,7,10-11H2
• InChIKey: QDCDNTYHMQJLQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-{thieno[2,3-d]pyrimidin-4-yl}piperidine
• IUPAC传统名: 3-[1-(cyclopropylmethyl)imidazol-2-yl]-1-{thieno[2,3-d]pyrimidin-4-yl}piperidine
• 别名: 4-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}thieno[2,3-d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.490871
• LogD (pH = 7.4): 3.3184874
• Log P: 3.4301813
• 摩尔折射率: 96.6335 cm^3
• 极化性: 36.55846 Å^3
• 极化表面积: 46.84 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: 3
• 质子供体: 0
• Log P: 2.32
• LOG S: -3.66
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4