N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-1-(pyrimidin-2-yl)piperidin-4-amine

• ChemBase编号: 374709
• 分子式: C16H23N5S
• 平均质量: 317.45232
• 单一同位素质量: 317.16741676
• SMILES: n1c(sc(c1C)C)CCNC1CCN(c2ncccn2)CC1
• Canonical SMILES: Cc1sc(nc1C)CCNC1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C16H23N5S/c1-12-13(2)22-15(20-12)4-9-17-14-5-10-21(11-6-14)16-18-7-3-8-19-16/h3,7-8,14,17H,4-6,9-11H2,1-2H3
• InChIKey: QZAHBAOYWDIECA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-1-(pyrimidin-2-yl)piperidin-4-amine
• IUPAC传统名: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-1-(pyrimidin-2-yl)piperidin-4-amine
• 别名: N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1-pyrimidin-2-ylpiperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2608838
• LogD (pH = 7.4): -0.4179733
• Log P: 1.9509996
• 摩尔折射率: 90.7485 cm^3
• 极化性: 34.176888 Å^3
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.03
• LOG S: -3.1
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5