6-(aminomethyl)-N-[(1-cyclopropanecarbonylpiperidin-3-yl)methyl]-2-methylpyrimidin-4-amine

• ChemBase编号: 496213
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: N1(C(=O)C2CC2)CC(CNc2nc(nc(c2)CN)C)CCC1
• Canonical SMILES: NCc1cc(NCC2CCCN(C2)C(=O)C2CC2)nc(n1)C
• InChI: InChI=1S/C16H25N5O/c1-11-19-14(8-17)7-15(20-11)18-9-12-3-2-6-21(10-12)16(22)13-4-5-13/h7,12-13H,2-6,8-10,17H2,1H3,(H,18,19,20)
• InChIKey: LOGREJPTTYGCSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(aminomethyl)-N-[(1-cyclopropanecarbonylpiperidin-3-yl)methyl]-2-methylpyrimidin-4-amine
• IUPAC传统名: 6-(aminomethyl)-N-[(1-cyclopropanecarbonylpiperidin-3-yl)methyl]-2-methylpyrimidin-4-amine
• 别名: 6-(aminomethyl)-N-{[1-(cyclopropylcarbonyl)piperidin-3-yl]methyl}-2-methylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2196677
• LogD (pH = 7.4): -0.53509295
• Log P: 0.5649845
• 摩尔折射率: 87.6459 cm^3
• 极化性: 32.975925 Å^3
• 极化表面积: 84.14 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: 2
• Log P: 0.19
• LOG S: -2.88
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5