6-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-N-(propan-2-yl)pyrimidin-4-amine

• ChemBase编号: 764607
• 分子式: C19H27N9
• 平均质量: 381.47798
• 单一同位素质量: 381.23894191
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(c2cc(ncn2)NC(C)C)CCC1)C
• Canonical SMILES: CC(Nc1ncnc(c1)N1CCCC(C1)c1nnc(n1C)Cn1cncc1)C
• InChI: InChI=1S/C19H27N9/c1-14(2)23-16-9-17(22-12-21-16)28-7-4-5-15(10-28)19-25-24-18(26(19)3)11-27-8-6-20-13-27/h6,8-9,12-15H,4-5,7,10-11H2,1-3H3,(H,21,22,23)
• InChIKey: ZJBQLAMSHQGTPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-N-(propan-2-yl)pyrimidin-4-amine
• IUPAC传统名: 6-{3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}-N-isopropylpyrimidin-4-amine
• 别名: 6-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-N-isopropylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.75062674
• LogD (pH = 7.4): 0.9751514
• Log P: 1.1891298
• 摩尔折射率: 113.0808 cm^3
• 极化性: 40.216232 Å^3
• 极化表面积: 89.58 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: 5
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.71
• 极化表面积: 89.58 Å^2
• 可自由旋转的化学键: 6