N-ethyl-2-methyl-N-(oxan-4-ylmethyl)-6-(piperidin-3-yl)pyrimidin-4-amine

• ChemBase编号: 589511
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: c1(nc(nc(c1)C1CNCCC1)C)N(CC1CCOCC1)CC
• Canonical SMILES: CCN(c1nc(C)nc(c1)C1CCCNC1)CC1CCOCC1
• InChI: InChI=1S/C18H30N4O/c1-3-22(13-15-6-9-23-10-7-15)18-11-17(20-14(2)21-18)16-5-4-8-19-12-16/h11,15-16,19H,3-10,12-13H2,1-2H3
• InChIKey: YWUUVYJVUYHYPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-methyl-N-(oxan-4-ylmethyl)-6-(piperidin-3-yl)pyrimidin-4-amine
• IUPAC传统名: N-ethyl-2-methyl-N-(oxan-4-ylmethyl)-6-(piperidin-3-yl)pyrimidin-4-amine
• 别名: N-ethyl-2-methyl-6-piperidin-3-yl-N-(tetrahydro-2H-pyran-4-ylmethyl)pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9913962
• LogD (pH = 7.4): 0.1712466
• Log P: 2.4386973
• 摩尔折射率: 95.0 cm^3
• 极化性: 36.059704 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: 2.04
• LOG S: -2.26
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 5