5-{[4-(3-methylphenoxy)piperidin-1-yl]methyl}-N-(oxolan-2-ylmethyl)pyrimidin-2-amine

• ChemBase编号: 342387
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(ncc(CN2CCC(Oc3cc(ccc3)C)CC2)cn1)NCC1OCCC1
• Canonical SMILES: Cc1cccc(c1)OC1CCN(CC1)Cc1cnc(nc1)NCC1CCCO1
• InChI: InChI=1S/C22H30N4O2/c1-17-4-2-5-20(12-17)28-19-7-9-26(10-8-19)16-18-13-23-22(24-14-18)25-15-21-6-3-11-27-21/h2,4-5,12-14,19,21H,3,6-11,15-16H2,1H3,(H,23,24,25)
• InChIKey: RAQLMBFRMWVQSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(3-methylphenoxy)piperidin-1-yl]methyl}-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
• IUPAC传统名: 5-{[4-(3-methylphenoxy)piperidin-1-yl]methyl}-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
• 别名: 5-{[4-(3-methylphenoxy)-1-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 14.629159
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7460479
• LogD (pH = 7.4): 2.3789546
• Log P: 2.726918
• 摩尔折射率: 112.6849 cm^3
• 极化性: 42.728848 Å^3
• 极化表面积: 59.51 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: 5
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.04
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 7