(morpholin-2-ylmethyl)({[2-(naphthalen-2-yl)pyrimidin-5-yl]methyl})amine

• ChemBase编号: 703551
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: c1(ncc(cn1)CNCC1OCCNC1)c1cc2c(cc1)cccc2
• Canonical SMILES: C1COC(CN1)CNCc1cnc(nc1)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C20H22N4O/c1-2-4-17-9-18(6-5-16(17)3-1)20-23-11-15(12-24-20)10-22-14-19-13-21-7-8-25-19/h1-6,9,11-12,19,21-22H,7-8,10,13-14H2
• InChIKey: CFYFHQMQBPPTEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (morpholin-2-ylmethyl)({[2-(naphthalen-2-yl)pyrimidin-5-yl]methyl})amine
• IUPAC传统名: (morpholin-2-ylmethyl)({[2-(naphthalen-2-yl)pyrimidin-5-yl]methyl})amine
• 别名: (morpholin-2-ylmethyl){[2-(2-naphthyl)pyrimidin-5-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.920907
• LogD (pH = 7.4): 0.76619947
• Log P: 2.283988
• 摩尔折射率: 109.3007 cm^3
• 极化性: 40.464527 Å^3
• 极化表面积: 59.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.01
• LOG S: -2.35
• 极化表面积: 59.07 Å^2
• 可自由旋转的化学键: 5