N-methyl-1-[6-methyl-2-(propan-2-yl)pyrimidin-4-yl]-N-(oxolan-3-ylmethyl)piperidin-4-amine

• ChemBase编号: 790188
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: n1c(N2CCC(N(CC3COCC3)C)CC2)cc(nc1C(C)C)C
• Canonical SMILES: CN(C1CCN(CC1)c1cc(C)nc(n1)C(C)C)CC1COCC1
• InChI: InChI=1S/C19H32N4O/c1-14(2)19-20-15(3)11-18(21-19)23-8-5-17(6-9-23)22(4)12-16-7-10-24-13-16/h11,14,16-17H,5-10,12-13H2,1-4H3
• InChIKey: NQWJYTXTPRVPPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-[6-methyl-2-(propan-2-yl)pyrimidin-4-yl]-N-(oxolan-3-ylmethyl)piperidin-4-amine
• IUPAC传统名: 1-(2-isopropyl-6-methylpyrimidin-4-yl)-N-methyl-N-(oxolan-3-ylmethyl)piperidin-4-amine
• 别名: 1-(2-isopropyl-6-methylpyrimidin-4-yl)-N-methyl-N-(tetrahydrofuran-3-ylmethyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.0084388
• LogD (pH = 7.4): -0.16702643
• Log P: 2.7716172
• 摩尔折射率: 99.9265 cm^3
• 极化性: 37.902706 Å^3
• 极化表面积: 41.49 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: 0
• Log P: 1.97
• LOG S: -2.3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 5