N-methyl-2-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidin-4-amine

• ChemBase编号: 760504
• 分子式: C19H23N7
• 平均质量: 349.43282
• 单一同位素质量: 349.20149377
• SMILES: n1c(N2CCC(c3n(Cc4cnccc4)ccn3)CC2)nccc1NC
• Canonical SMILES: CNc1ccnc(n1)N1CCC(CC1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C19H23N7/c1-20-17-4-8-23-19(24-17)25-10-5-16(6-11-25)18-22-9-12-26(18)14-15-3-2-7-21-13-15/h2-4,7-9,12-13,16H,5-6,10-11,14H2,1H3,(H,20,23,24)
• InChIKey: XAJSDIULJVQSGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidin-4-amine
• IUPAC传统名: N-methyl-2-{4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyrimidin-4-amine
• 别名: N-methyl-2-{4-[1-(3-pyridinylmethyl)-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): -0.43457046
• LogD (pH = 7.4): 1.6181633
• Log P: 1.9085746
• 摩尔折射率: 104.1483 cm^3
• 极化性: 37.921482 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: 2.37
• LOG S: -2.47
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 5