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

• ChemBase编号: 369128
• 分子式: C18H23N7S
• 平均质量: 369.48712
• 单一同位素质量: 369.17356477
• SMILES: c1(nc(cc(n1)C)NC)N1CC(c2n(Cc3ncsc3)ccn2)CCC1
• Canonical SMILES: CNc1cc(C)nc(n1)N1CCCC(C1)c1nccn1Cc1ncsc1
• InChI: InChI=1S/C18H23N7S/c1-13-8-16(19-2)23-18(22-13)25-6-3-4-14(9-25)17-20-5-7-24(17)10-15-11-26-12-21-15/h5,7-8,11-12,14H,3-4,6,9-10H2,1-2H3,(H,19,22,23)
• InChIKey: FTHHNTGCKAVJES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5404997
• LogD (pH = 7.4): 1.5269222
• Log P: 2.1537893
• 摩尔折射率: 105.4289 cm^3
• 极化性: 38.377815 Å^3
• 极化表面积: 71.76 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: 2.6
• LOG S: -4.11
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 5