N-methyl-1-(2-methyl-6-propylpyrimidin-4-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperidin-4-amine

• ChemBase编号: 358374
• 分子式: C22H34N6
• 平均质量: 382.54556
• 单一同位素质量: 382.28449512
• SMILES: c1(n[nH]c2c1CCCC2)CN(C1CCN(c2nc(nc(c2)CCC)C)CC1)C
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CCC(CC1)N(Cc1n[nH]c2c1CCCC2)C
• InChI: InChI=1S/C22H34N6/c1-4-7-17-14-22(24-16(2)23-17)28-12-10-18(11-13-28)27(3)15-21-19-8-5-6-9-20(19)25-26-21/h14,18H,4-13,15H2,1-3H3,(H,25,26)
• InChIKey: BFZVDEYFWNMUQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-(2-methyl-6-propylpyrimidin-4-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperidin-4-amine
• IUPAC传统名: N-methyl-1-(2-methyl-6-propylpyrimidin-4-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperidin-4-amine
• 别名: N-methyl-1-(2-methyl-6-propylpyrimidin-4-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.422797
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.20310968
• LogD (pH = 7.4): 3.1779504
• Log P: 3.9790394
• 摩尔折射率: 116.6508 cm^3
• 极化性: 43.45413 Å^3
• 极化表面积: 60.94 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: 1
• Log P: 3.86
• LOG S: -4.28
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 6