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

• ChemBase编号: 742499
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: N1(c2cnccc2)CCN(Cc2cnc(nc2)NCC2OCCC2)CC1
• Canonical SMILES: C1COC(C1)CNc1ncc(cn1)CN1CCN(CC1)c1cccnc1
• InChI: InChI=1S/C19H26N6O/c1-3-17(13-20-5-1)25-8-6-24(7-9-25)15-16-11-21-19(22-12-16)23-14-18-4-2-10-26-18/h1,3,5,11-13,18H,2,4,6-10,14-15H2,(H,21,22,23)
• InChIKey: RNOZPODNAYKSHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.629157
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.34550005
• LogD (pH = 7.4): 0.9876952
• Log P: 1.0818528
• 摩尔折射率: 104.0512 cm^3
• 极化性: 38.688915 Å^3
• 极化表面积: 66.41 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: 5
• 质子供体: 1
• Log P: 0.24
• LOG S: -0.98
• 极化表面积: 66.41 Å^2
• 可自由旋转的化学键: 6