2-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-N,6-dimethylpyrimidin-4-amine

• ChemBase编号: 833308
• 分子式: C18H26N6
• 平均质量: 326.43924
• 单一同位素质量: 326.22189486
• SMILES: c1(nc(cc(n1)C)NC)N1CC(c2n(CC3CC3)ccn2)CCC1
• Canonical SMILES: CNc1cc(C)nc(n1)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C18H26N6/c1-13-10-16(19-2)22-18(21-13)24-8-3-4-15(12-24)17-20-7-9-23(17)11-14-5-6-14/h7,9-10,14-15H,3-6,8,11-12H2,1-2H3,(H,19,21,22)
• InChIKey: YETRWVUARBTYFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.23767544
• LogD (pH = 7.4): 1.8330258
• Log P: 2.4696288
• 摩尔折射率: 98.0721 cm^3
• 极化性: 35.78549 Å^3
• 极化表面积: 58.87 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: 3
• 质子供体: 1
• Log P: 3.49
• LOG S: -4.56
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5