N-cyclopropyl-2-methyl-N-[(3-methylthiophen-2-yl)methyl]-6-(piperidin-4-yl)pyrimidin-4-amine

• ChemBase编号: 667839
• 分子式: C19H26N4S
• 平均质量: 342.50154
• 单一同位素质量: 342.18781785
• SMILES: c1(nc(nc(c1)C1CCNCC1)C)N(Cc1c(ccs1)C)C1CC1
• Canonical SMILES: Cc1nc(cc(n1)C1CCNCC1)N(C1CC1)Cc1sccc1C
• InChI: InChI=1S/C19H26N4S/c1-13-7-10-24-18(13)12-23(16-3-4-16)19-11-17(21-14(2)22-19)15-5-8-20-9-6-15/h7,10-11,15-16,20H,3-6,8-9,12H2,1-2H3
• InChIKey: SJPPXEOIROJYIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-methyl-N-[(3-methylthiophen-2-yl)methyl]-6-(piperidin-4-yl)pyrimidin-4-amine
• IUPAC传统名: N-cyclopropyl-2-methyl-N-[(3-methylthiophen-2-yl)methyl]-6-(piperidin-4-yl)pyrimidin-4-amine
• 别名: N-cyclopropyl-2-methyl-N-[(3-methyl-2-thienyl)methyl]-6-piperidin-4-ylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7468931
• LogD (pH = 7.4): 1.675901
• Log P: 4.1729884
• 摩尔折射率: 100.8668 cm^3
• 极化性: 38.002026 Å^3
• 极化表面积: 41.05 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: 3
• 质子供体: 1
• Log P: 3.43
• LOG S: -3.62
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5