(oxolan-2-ylmethyl)({[2-(pyridin-2-yl)pyrimidin-5-yl]methyl})(pyridin-2-ylmethyl)amine

• ChemBase编号: 689384
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c1(ncc(CN(Cc2ncccc2)CC2OCCC2)cn1)c1ncccc1
• Canonical SMILES: c1ccc(nc1)CN(Cc1cnc(nc1)c1ccccn1)CC1CCCO1
• InChI: InChI=1S/C21H23N5O/c1-3-9-22-18(6-1)15-26(16-19-7-5-11-27-19)14-17-12-24-21(25-13-17)20-8-2-4-10-23-20/h1-4,6,8-10,12-13,19H,5,7,11,14-16H2
• InChIKey: RVMBWMDYZNOPPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.726594
• LogD (pH = 7.4): 2.4283266
• Log P: 2.4512916
• 摩尔折射率: 114.3354 cm^3
• 极化性: 41.007626 Å^3
• 极化表面积: 64.03 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: 6
• 质子供体: 0
• Log P: 1.35
• LOG S: -0.68
• 极化表面积: 64.03 Å^2
• 可自由旋转的化学键: 7