(butan-2-yl)({[2-(methoxymethyl)pyrimidin-5-yl]methyl})(thiophen-3-ylmethyl)amine

• ChemBase编号: 464690
• 分子式: C16H23N3OS
• 平均质量: 305.43832
• 单一同位素质量: 305.15618337
• SMILES: N(Cc1cscc1)(Cc1cnc(nc1)COC)C(CC)C
• Canonical SMILES: COCc1ncc(cn1)CN(C(CC)C)Cc1cscc1
• InChI: InChI=1S/C16H23N3OS/c1-4-13(2)19(9-14-5-6-21-12-14)10-15-7-17-16(11-20-3)18-8-15/h5-8,12-13H,4,9-11H2,1-3H3
• InChIKey: IIFMQKXASUJKQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (butan-2-yl)({[2-(methoxymethyl)pyrimidin-5-yl]methyl})(thiophen-3-ylmethyl)amine
• IUPAC传统名: {[2-(methoxymethyl)pyrimidin-5-yl]methyl}(sec-butyl)(thiophen-3-ylmethyl)amine
• 别名: N-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-N-(3-thienylmethyl)butan-2-amine

理论计算性质

JChem

• 摩尔折射率: 87.7526 cm^3
• 极化性: 33.722015 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3709891
• LogD (pH = 7.4): 2.158881
• Log P: 2.973963

Provided by Chembridge

• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 0
• Log P: 2.08
• LOG S: -2.2