N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-6-(piperidin-3-yl)pyrimidin-4-amine

• ChemBase编号: 501567
• 分子式: C18H23ClN4O
• 平均质量: 346.85442
• 单一同位素质量: 346.15603906
• SMILES: c1(cc(ncn1)C1CNCCC1)N(Cc1c(ccc(c1)Cl)OC)C
• Canonical SMILES: COc1ccc(cc1CN(c1ncnc(c1)C1CCCNC1)C)Cl
• InChI: InChI=1S/C18H23ClN4O/c1-23(11-14-8-15(19)5-6-17(14)24-2)18-9-16(21-12-22-18)13-4-3-7-20-10-13/h5-6,8-9,12-13,20H,3-4,7,10-11H2,1-2H3
• InChIKey: PRPVFWHMAFMVMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-6-(piperidin-3-yl)pyrimidin-4-amine
• IUPAC传统名: N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-6-(piperidin-3-yl)pyrimidin-4-amine
• 别名: N-(5-chloro-2-methoxybenzyl)-N-methyl-6-piperidin-3-ylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.1090728
• LogD (pH = 7.4): 1.087402
• Log P: 3.3139389
• 摩尔折射率: 98.2141 cm^3
• 极化性: 37.250618 Å^3
• 极化表面积: 50.28 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: 4
• 质子供体: 1
• Log P: 3.4
• LOG S: -3.62
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 5