1-(2-{methyl[2-methyl-6-(piperidin-3-yl)pyrimidin-4-yl]amino}ethyl)piperidin-2-one

• ChemBase编号: 769067
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: c1(nc(nc(c1)C1CNCCC1)C)N(CCN1C(=O)CCCC1)C
• Canonical SMILES: Cc1nc(cc(n1)C1CCCNC1)N(CCN1CCCCC1=O)C
• InChI: InChI=1S/C18H29N5O/c1-14-20-16(15-6-5-8-19-13-15)12-17(21-14)22(2)10-11-23-9-4-3-7-18(23)24/h12,15,19H,3-11,13H2,1-2H3
• InChIKey: RDMAAIPXWDHACD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{methyl[2-methyl-6-(piperidin-3-yl)pyrimidin-4-yl]amino}ethyl)piperidin-2-one
• IUPAC传统名: 1-(2-{methyl[2-methyl-6-(piperidin-3-yl)pyrimidin-4-yl]amino}ethyl)piperidin-2-one
• 别名: 1-{2-[methyl(2-methyl-6-piperidin-3-ylpyrimidin-4-yl)amino]ethyl}piperidin-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7727036
• LogD (pH = 7.4): -0.6062259
• Log P: 1.661633
• 摩尔折射率: 96.7445 cm^3
• 极化性: 36.578903 Å^3
• 极化表面积: 61.36 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: 1.14
• LOG S: -2.59
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5