methyl({[1-({1-[6-(4-methyl-1H-pyrazol-1-yl)pyrimidin-4-yl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]methyl})amine

• ChemBase编号: 744071
• 分子式: C18H25N9
• 平均质量: 367.4514
• 单一同位素质量: 367.22329185
• SMILES: n1(ncc(c1)C)c1cc(N2CCC(Cn3nnc(c3)CNC)CC2)ncn1
• Canonical SMILES: CNCc1nnn(c1)CC1CCN(CC1)c1ncnc(c1)n1ncc(c1)C
• InChI: InChI=1S/C18H25N9/c1-14-8-22-27(10-14)18-7-17(20-13-21-18)25-5-3-15(4-6-25)11-26-12-16(9-19-2)23-24-26/h7-8,10,12-13,15,19H,3-6,9,11H2,1-2H3
• InChIKey: CRVJSUNYCBUQRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[1-({1-[6-(4-methyl-1H-pyrazol-1-yl)pyrimidin-4-yl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]methyl})amine
• IUPAC传统名: methyl({[1-({1-[6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]piperidin-4-yl}methyl)-1,2,3-triazol-4-yl]methyl})amine
• 别名: N-methyl-1-[1-({1-[6-(4-methyl-1H-pyrazol-1-yl)pyrimidin-4-yl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]methanamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.9654993
• LogD (pH = 7.4): 1.1590081
• Log P: 1.9032224
• 摩尔折射率: 117.506 cm^3
• 极化性: 38.834877 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: 6
• 质子供体: 1
• Log P: 1.16
• LOG S: -1.86
• 极化表面积: 89.58 Å^2
• 可自由旋转的化学键: 8