N-benzyl-5-{[(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amino]methyl}pyrimidin-2-amine

• ChemBase编号: 725492
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: c1(ncc(CN(Cc2ncccc2)CC2OCCC2)cn1)NCc1ccccc1
• Canonical SMILES: c1ccc(cc1)CNc1ncc(cn1)CN(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C23H27N5O/c1-2-7-19(8-3-1)13-25-23-26-14-20(15-27-23)16-28(18-22-10-6-12-29-22)17-21-9-4-5-11-24-21/h1-5,7-9,11,14-15,22H,6,10,12-13,16-18H2,(H,25,26,27)
• InChIKey: FRCDJTZPPPSVJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-5-{[(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amino]methyl}pyrimidin-2-amine
• IUPAC传统名: N-benzyl-5-{[(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amino]methyl}pyrimidin-2-amine
• 别名: N-benzyl-5-{[(pyridin-2-ylmethyl)(tetrahydrofuran-2-ylmethyl)amino]methyl}pyrimidin-2-amine

理论计算性质

JChem

• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 14.624544
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.021988
• LogD (pH = 7.4): 2.8417358
• Log P: 2.874031
• 摩尔折射率: 116.2056 cm^3
• 极化性: 44.19004 Å^3
• 极化表面积: 63.17 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 9
• 质子受体: 5
• 质子供体: 1
• Log P: 2.69
• LOG S: -2.02
• 极化表面积: 63.17 Å^2