[2-methoxy-1-(pyridin-2-yl)ethyl](methyl){[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}amine

• ChemBase编号: 453164
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: c1(ncc(CN(C(c2ncccc2)COC)C)cn1)N1CCCCC1
• Canonical SMILES: COCC(c1ccccn1)N(Cc1cnc(nc1)N1CCCCC1)C
• InChI: InChI=1S/C19H27N5O/c1-23(18(15-25-2)17-8-4-5-9-20-17)14-16-12-21-19(22-13-16)24-10-6-3-7-11-24/h4-5,8-9,12-13,18H,3,6-7,10-11,14-15H2,1-2H3
• InChIKey: NBBYOPROBYYKHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-methoxy-1-(pyridin-2-yl)ethyl](methyl){[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}amine
• IUPAC传统名: [2-methoxy-1-(pyridin-2-yl)ethyl](methyl){[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}amine
• 别名: (2-methoxy-1-pyridin-2-ylethyl)methyl[(2-piperidin-1-ylpyrimidin-5-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5892568
• LogD (pH = 7.4): 2.3539817
• Log P: 2.3815815
• 摩尔折射率: 100.5039 cm^3
• 极化性: 38.271954 Å^3
• 极化表面积: 54.38 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: 0
• Log P: 1.52
• LOG S: -0.68
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 7