4-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-N-methyl-N-(2-methylpropyl)morpholine-2-carboxamide

• ChemBase编号: 496442
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(nc(c2c(nc(cc2)C)C)ccn1)N1CC(C(=O)N(CC(C)C)C)OCC1
• Canonical SMILES: CC(CN(C(=O)C1OCCN(C1)c1nccc(n1)c1ccc(nc1C)C)C)C
• InChI: InChI=1S/C21H29N5O2/c1-14(2)12-25(5)20(27)19-13-26(10-11-28-19)21-22-9-8-18(24-21)17-7-6-15(3)23-16(17)4/h6-9,14,19H,10-13H2,1-5H3
• InChIKey: KMEVNCZDSBSUIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-N-methyl-N-(2-methylpropyl)morpholine-2-carboxamide
• IUPAC传统名: 4-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-N-methyl-N-(2-methylpropyl)morpholine-2-carboxamide
• 别名: 4-[4-(2,6-dimethyl-3-pyridinyl)-2-pyrimidinyl]-N-isobutyl-N-methyl-2-morpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 17.65822
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7829893
• LogD (pH = 7.4): 2.259474
• Log P: 2.2708607
• 摩尔折射率: 109.1514 cm^3
• 极化性: 42.845894 Å^3
• 极化表面积: 71.45 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: 5
• 质子供体: 0
• Log P: 2.72
• LOG S: -4.32
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 5