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

• ChemBase编号: 517111
• 分子式: C18H23N7S
• 平均质量: 369.48712
• 单一同位素质量: 369.17356477
• SMILES: n1c(N2CCC(c3n(Cc4ncsc4)ccn3)CC2)nccc1NCC
• Canonical SMILES: CCNc1ccnc(n1)N1CCC(CC1)c1nccn1Cc1ncsc1
• InChI: InChI=1S/C18H23N7S/c1-2-19-16-3-6-21-18(23-16)24-8-4-14(5-9-24)17-20-7-10-25(17)11-15-12-26-13-22-15/h3,6-7,10,12-14H,2,4-5,8-9,11H2,1H3,(H,19,21,23)
• InChIKey: MHPXCMRNGPUTSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidin-4-amine
• IUPAC传统名: N-ethyl-2-{4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyrimidin-4-amine
• 别名: N-ethyl-2-{4-[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): 0.06100173
• LogD (pH = 7.4): 1.9456551
• Log P: 2.2233198
• 摩尔折射率: 105.74 cm^3
• 极化性: 38.454144 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: 2.62
• LOG S: -4.13
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 6