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

• ChemBase编号: 729781
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(CC(C1)Oc1cc(ccc1)C)Cc1cnc(nc1)NCC1OCCC1
• Canonical SMILES: Cc1cccc(c1)OC1CN(C1)Cc1cnc(nc1)NCC1CCCO1
• InChI: InChI=1S/C20H26N4O2/c1-15-4-2-5-17(8-15)26-19-13-24(14-19)12-16-9-21-20(22-10-16)23-11-18-6-3-7-25-18/h2,4-5,8-10,18-19H,3,6-7,11-14H2,1H3,(H,21,22,23)
• InChIKey: VOKIXBYSRABQTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.629156
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0998902
• LogD (pH = 7.4): 2.5950491
• Log P: 2.6069984
• 摩尔折射率: 102.9541 cm^3
• 极化性: 39.045544 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: 1.57
• LOG S: -2.12
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 7