1-[3-(2-methylpyrimidin-4-yl)phenyl]-N-[1-(pyridin-2-yl)propan-2-yl]piperidin-4-amine

• ChemBase编号: 518943
• 分子式: C24H29N5
• 平均质量: 387.52056
• 单一同位素质量: 387.24229595
• SMILES: N1(c2cc(c3nc(ncc3)C)ccc2)CCC(NC(Cc2ncccc2)C)CC1
• Canonical SMILES: CC(Cc1ccccn1)NC1CCN(CC1)c1cccc(c1)c1ccnc(n1)C
• InChI: InChI=1S/C24H29N5/c1-18(16-22-7-3-4-12-26-22)27-21-10-14-29(15-11-21)23-8-5-6-20(17-23)24-9-13-25-19(2)28-24/h3-9,12-13,17-18,21,27H,10-11,14-16H2,1-2H3
• InChIKey: WAPDPPFLDCNNSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-methylpyrimidin-4-yl)phenyl]-N-[1-(pyridin-2-yl)propan-2-yl]piperidin-4-amine
• IUPAC传统名: 1-[3-(2-methylpyrimidin-4-yl)phenyl]-N-[1-(pyridin-2-yl)propan-2-yl]piperidin-4-amine
• 别名: N-[1-methyl-2-(2-pyridinyl)ethyl]-1-[3-(2-methyl-4-pyrimidinyl)phenyl]-4-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.325779
• LogD (pH = 7.4): 1.2109547
• Log P: 3.6798608
• 摩尔折射率: 117.7476 cm^3
• 极化性: 46.611504 Å^3
• 极化表面积: 53.94 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: 2.86
• LOG S: -2.16
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 6