2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[2-(morpholin-4-ylmethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 456889
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: C(=O)(N1C(CN2CCOCC2)CCCC1)Cc1c(nc(nc1C)N)C
• Canonical SMILES: O=C(N1CCCCC1CN1CCOCC1)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C18H29N5O2/c1-13-16(14(2)21-18(19)20-13)11-17(24)23-6-4-3-5-15(23)12-22-7-9-25-10-8-22/h15H,3-12H2,1-2H3,(H2,19,20,21)
• InChIKey: MURABIXLLQXMTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[2-(morpholin-4-ylmethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[2-(morpholin-4-ylmethyl)piperidin-1-yl]ethanone
• 别名: 4,6-dimethyl-5-{2-[2-(4-morpholinylmethyl)-1-piperidinyl]-2-oxoethyl}-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.97319
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3672854
• LogD (pH = 7.4): 0.04132953
• Log P: 0.15077095
• 摩尔折射率: 98.3807 cm^3
• 极化性: 37.28717 Å^3
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.27
• LOG S: -3.27
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 4