{[2-(methoxymethyl)pyrimidin-5-yl]methyl}(methyl)(4-methyl-1-phenylpentyl)amine

• ChemBase编号: 343845
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: N(C(CCC(C)C)c1ccccc1)(Cc1cnc(nc1)COC)C
• Canonical SMILES: COCc1ncc(cn1)CN(C(c1ccccc1)CCC(C)C)C
• InChI: InChI=1S/C20H29N3O/c1-16(2)10-11-19(18-8-6-5-7-9-18)23(3)14-17-12-21-20(15-24-4)22-13-17/h5-9,12-13,16,19H,10-11,14-15H2,1-4H3
• InChIKey: SVYRHUNRRNMEQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(methoxymethyl)pyrimidin-5-yl]methyl}(methyl)(4-methyl-1-phenylpentyl)amine
• IUPAC传统名: {[2-(methoxymethyl)pyrimidin-5-yl]methyl}(methyl)(4-methyl-1-phenylpentyl)amine
• 别名: N-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-N,4-dimethyl-1-phenylpentan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3202178
• LogD (pH = 7.4): 3.1119504
• Log P: 4.0350876
• 摩尔折射率: 99.6488 cm^3
• 极化性: 38.78259 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.36
• LOG S: -3.45
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 9