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

• ChemBase编号: 498823
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: c1(nc(nc(c1)C1CCNCC1)C)N(CCN1C(=O)CCCC1)C
• Canonical SMILES: O=C1CCCCN1CCN(c1cc(nc(n1)C)C1CCNCC1)C
• InChI: InChI=1S/C18H29N5O/c1-14-20-16(15-6-8-19-9-7-15)13-17(21-14)22(2)11-12-23-10-4-3-5-18(23)24/h13,15,19H,3-12H2,1-2H3
• InChIKey: JTSDSJWCEIUDLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{methyl[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]amino}ethyl)piperidin-2-one
• IUPAC传统名: 1-(2-{methyl[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]amino}ethyl)piperidin-2-one
• 别名: 1-{2-[methyl(2-methyl-6-piperidin-4-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): -1.9302162
• LogD (pH = 7.4): -0.98210716
• Log P: 1.5156933
• 摩尔折射率: 96.8985 cm^3
• 极化性: 36.579273 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: 0.98
• LOG S: -2.45
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5