4-methyl-6-[4-({[1-(phenoxymethyl)cyclopropyl]methyl}amino)piperidin-1-yl]pyrimidin-2-amine

• ChemBase编号: 366909
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: n1c(N2CCC(NCC3(CC3)COc3ccccc3)CC2)cc(nc1N)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCC(CC1)NCC1(CC1)COc1ccccc1
• InChI: InChI=1S/C21H29N5O/c1-16-13-19(25-20(22)24-16)26-11-7-17(8-12-26)23-14-21(9-10-21)15-27-18-5-3-2-4-6-18/h2-6,13,17,23H,7-12,14-15H2,1H3,(H2,22,24,25)
• InChIKey: NRXNQUIKVBKWSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-[4-({[1-(phenoxymethyl)cyclopropyl]methyl}amino)piperidin-1-yl]pyrimidin-2-amine
• IUPAC传统名: 4-methyl-6-[4-({[1-(phenoxymethyl)cyclopropyl]methyl}amino)piperidin-1-yl]pyrimidin-2-amine
• 别名: 4-methyl-6-[4-({[1-(phenoxymethyl)cyclopropyl]methyl}amino)piperidin-1-yl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.022633
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.477281
• LogD (pH = 7.4): -0.7199237
• Log P: 2.5891838
• 摩尔折射率: 109.2334 cm^3
• 极化性: 41.334213 Å^3
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.9
• LOG S: -3.35
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 7