1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine

• ChemBase编号: 330093
• 分子式: C18H19N7S
• 平均质量: 365.45536
• 单一同位素质量: 365.14226464
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CCC(c2n(Cc3ncsc3)ccn2)CC1
• Canonical SMILES: c1scc(n1)Cn1ccnc1C1CCN(CC1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C18H19N7S/c1-4-19-16-15(1)18(22-11-21-16)24-6-2-13(3-7-24)17-20-5-8-25(17)9-14-10-26-12-23-14/h1,4-5,8,10-13H,2-3,6-7,9H2,(H,19,21,22)
• InChIKey: WKOBBBUWUKLWDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine
• IUPAC传统名: 1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine
• 别名: 4-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-7H-pyrrolo[2,3-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 13.5629635
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.26371902
• LogD (pH = 7.4): 1.8605427
• Log P: 2.1811717
• 摩尔折射率: 101.8907 cm^3
• 极化性: 38.16549 Å^3
• 极化表面积: 75.52 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: 0.71
• LOG S: -2.46
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 4