N,N-dimethyl-6-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-pyrazol-3-yl]phenyl}pyrimidin-4-amine

• ChemBase编号: 640281
• 分子式: C19H18N6S
• 平均质量: 362.45142
• 单一同位素质量: 362.13136561
• SMILES: n1n(ccc1c1cc(c2cc(ncn2)N(C)C)ccc1)Cc1ncsc1
• Canonical SMILES: CN(c1ncnc(c1)c1cccc(c1)c1ccn(n1)Cc1cscn1)C
• InChI: InChI=1S/C19H18N6S/c1-24(2)19-9-18(20-12-21-19)15-5-3-4-14(8-15)17-6-7-25(23-17)10-16-11-26-13-22-16/h3-9,11-13H,10H2,1-2H3
• InChIKey: BZGIOOYUHUUIKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-6-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-pyrazol-3-yl]phenyl}pyrimidin-4-amine
• IUPAC传统名: N,N-dimethyl-6-{3-[1-(1,3-thiazol-4-ylmethyl)pyrazol-3-yl]phenyl}pyrimidin-4-amine
• 别名: N,N-dimethyl-6-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-pyrazol-3-yl]phenyl}-4-pyrimidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6379323
• LogD (pH = 7.4): 3.709984
• Log P: 3.7109861
• 摩尔折射率: 115.195 cm^3
• 极化性: 41.203682 Å^3
• 极化表面积: 59.73 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: 0
• Log P: 3.02
• LOG S: -4.42
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5