N-(propan-2-yl)-6-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidin-4-amine

• ChemBase编号: 740981
• 分子式: C19H25N7S
• 平均质量: 383.5137
• 单一同位素质量: 383.18921484
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(c2cc(ncn2)NC(C)C)CCC1
• Canonical SMILES: CC(Nc1ncnc(c1)N1CCCC(C1)c1nccn1Cc1ncsc1)C
• InChI: InChI=1S/C19H25N7S/c1-14(2)24-17-8-18(22-12-21-17)25-6-3-4-15(9-25)19-20-5-7-26(19)10-16-11-27-13-23-16/h5,7-8,11-15H,3-4,6,9-10H2,1-2H3,(H,21,22,24)
• InChIKey: CSEHREINZFHDSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(propan-2-yl)-6-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidin-4-amine
• IUPAC传统名: N-isopropyl-6-{3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyrimidin-4-amine
• 别名: N-isopropyl-6-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.3833936
• LogD (pH = 7.4): 2.4564667
• Log P: 2.7114737
• 摩尔折射率: 110.3723 cm^3
• 极化性: 40.285698 Å^3
• 极化表面积: 71.76 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: 4
• 质子供体: 1
• Log P: 2.55
• LOG S: -4.17
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 6