N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-(6-methyl-2-propylpyrimidin-4-yl)piperidin-4-amine

• ChemBase编号: 573341
• 分子式: C18H28N6
• 平均质量: 328.45512
• 单一同位素质量: 328.23754493
• SMILES: c1(nc(nc(c1)C)CCC)N1CCC(NCc2n[nH]c(c2)C)CC1
• Canonical SMILES: CCCc1nc(cc(n1)C)N1CCC(CC1)NCc1n[nH]c(c1)C
• InChI: InChI=1S/C18H28N6/c1-4-5-17-20-13(2)11-18(21-17)24-8-6-15(7-9-24)19-12-16-10-14(3)22-23-16/h10-11,15,19H,4-9,12H2,1-3H3,(H,22,23)
• InChIKey: KQQAIXCFTWIOIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-(6-methyl-2-propylpyrimidin-4-yl)piperidin-4-amine
• IUPAC传统名: N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-(6-methyl-2-propylpyrimidin-4-yl)piperidin-4-amine
• 别名: 1-(6-methyl-2-propylpyrimidin-4-yl)-N-[(5-methyl-1H-pyrazol-3-yl)methyl]piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.486392
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4642639
• LogD (pH = 7.4): 1.4618397
• Log P: 2.6282628
• 摩尔折射率: 98.9921 cm^3
• 极化性: 36.894012 Å^3
• 极化表面积: 69.73 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: 2
• Log P: 2.17
• LOG S: -2.44
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 6