6-(aminomethyl)-2-methyl-N-{2-[1-(propan-2-yl)piperidin-4-yl]ethyl}pyrimidin-4-amine

• ChemBase编号: 552380
• 分子式: C16H29N5
• 平均质量: 291.43496
• 单一同位素质量: 291.24229595
• SMILES: n1c(cc(nc1C)CN)NCCC1CCN(CC1)C(C)C
• Canonical SMILES: NCc1cc(NCCC2CCN(CC2)C(C)C)nc(n1)C
• InChI: InChI=1S/C16H29N5/c1-12(2)21-8-5-14(6-9-21)4-7-18-16-10-15(11-17)19-13(3)20-16/h10,12,14H,4-9,11,17H2,1-3H3,(H,18,19,20)
• InChIKey: PRTNZNVPYNWIRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(aminomethyl)-2-methyl-N-{2-[1-(propan-2-yl)piperidin-4-yl]ethyl}pyrimidin-4-amine
• IUPAC传统名: 6-(aminomethyl)-N-[2-(1-isopropylpiperidin-4-yl)ethyl]-2-methylpyrimidin-4-amine
• 别名: 6-(aminomethyl)-N-[2-(1-isopropylpiperidin-4-yl)ethyl]-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): -4.761303
• LogD (pH = 7.4): -1.9994825
• Log P: 1.5989408
• 摩尔折射率: 89.9197 cm^3
• 极化性: 34.02315 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.64
• LOG S: -1.72
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 6