1-(6-methyl-2-phenylpyrimidin-4-yl)-N-[3-(1H-1,2,3-triazol-1-yl)propyl]piperidin-4-amine

• ChemBase编号: 787102
• 分子式: C21H27N7
• 平均质量: 377.48598
• 单一同位素质量: 377.2327939
• SMILES: n1c(N2CCC(CC2)NCCCn2nncc2)cc(nc1c1ccccc1)C
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1)N1CCC(CC1)NCCCn1nncc1
• InChI: InChI=1S/C21H27N7/c1-17-16-20(25-21(24-17)18-6-3-2-4-7-18)27-13-8-19(9-14-27)22-10-5-12-28-15-11-23-26-28/h2-4,6-7,11,15-16,19,22H,5,8-10,12-14H2,1H3
• InChIKey: FIVIGPRGWPQLPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-methyl-2-phenylpyrimidin-4-yl)-N-[3-(1H-1,2,3-triazol-1-yl)propyl]piperidin-4-amine
• IUPAC传统名: 1-(6-methyl-2-phenylpyrimidin-4-yl)-N-[3-(1,2,3-triazol-1-yl)propyl]piperidin-4-amine
• 别名: 1-(6-methyl-2-phenylpyrimidin-4-yl)-N-[3-(1H-1,2,3-triazol-1-yl)propyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3501866
• LogD (pH = 7.4): -0.12137727
• Log P: 2.7609277
• 摩尔折射率: 133.8382 cm^3
• 极化性: 42.690876 Å^3
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.08
• LOG S: -2.72
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 7