(butan-2-yl)[(2-methoxypyrimidin-5-yl)methyl](pyridin-4-ylmethyl)amine

• ChemBase编号: 786286
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: c1(ncc(CN(Cc2ccncc2)C(CC)C)cn1)OC
• Canonical SMILES: CCC(N(Cc1ccncc1)Cc1cnc(nc1)OC)C
• InChI: InChI=1S/C16H22N4O/c1-4-13(2)20(11-14-5-7-17-8-6-14)12-15-9-18-16(21-3)19-10-15/h5-10,13H,4,11-12H2,1-3H3
• InChIKey: WYNSBBWBBAEZPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (butan-2-yl)[(2-methoxypyrimidin-5-yl)methyl](pyridin-4-ylmethyl)amine
• IUPAC传统名: [(2-methoxypyrimidin-5-yl)methyl](pyridin-4-ylmethyl)sec-butylamine
• 别名: N-[(2-methoxypyrimidin-5-yl)methyl]-N-(pyridin-4-ylmethyl)butan-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.19208454
• LogD (pH = 7.4): 1.5769566
• Log P: 2.314953
• 摩尔折射率: 83.8213 cm^3
• 极化性: 32.329872 Å^3
• 极化表面积: 51.14 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: 2.11
• LOG S: -0.78
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 7