N-methyl-4-({2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)-1,3-thiazol-2-amine

• ChemBase编号: 735384
• 分子式: C15H23N5S
• 平均质量: 305.44162
• 单一同位素质量: 305.16741676
• SMILES: n1c(scc1CN1C(CCn2nccc2)CCCC1)NC
• Canonical SMILES: CNc1scc(n1)CN1CCCCC1CCn1cccn1
• InChI: InChI=1S/C15H23N5S/c1-16-15-18-13(12-21-15)11-19-8-3-2-5-14(19)6-10-20-9-4-7-17-20/h4,7,9,12,14H,2-3,5-6,8,10-11H2,1H3,(H,16,18)
• InChIKey: SEMMZRVNHQVSQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-({2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)-1,3-thiazol-2-amine
• IUPAC传统名: N-methyl-4-({2-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)-1,3-thiazol-2-amine
• 别名: N-methyl-4-({2-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}methyl)-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 16.687521
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.29839823
• LogD (pH = 7.4): 1.4398434
• Log P: 2.0116093
• 摩尔折射率: 98.624 cm^3
• 极化性: 32.930202 Å^3
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.31
• LOG S: -1.54
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 6