4-{3-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}-4-oxobutanamide

• ChemBase编号: 694805
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: c1(nc(nc(c1)C1CN(C(=O)CCC(=O)N)CCC1)C)N1CCOCC1
• Canonical SMILES: NC(=O)CCC(=O)N1CCCC(C1)c1cc(nc(n1)C)N1CCOCC1
• InChI: InChI=1S/C18H27N5O3/c1-13-20-15(11-17(21-13)22-7-9-26-10-8-22)14-3-2-6-23(12-14)18(25)5-4-16(19)24/h11,14H,2-10,12H2,1H3,(H2,19,24)
• InChIKey: XFTAFHZNHDIDRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}-4-oxobutanamide
• IUPAC传统名: 4-{3-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}-4-oxobutanamide
• 别名: 4-{3-[2-methyl-6-(4-morpholinyl)-4-pyrimidinyl]-1-piperidinyl}-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 15.740042
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.19718586
• LogD (pH = 7.4): 0.17068344
• Log P: 0.17816372
• 摩尔折射率: 98.3138 cm^3
• 极化性: 37.0864 Å^3
• 极化表面积: 101.65 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: 1
• Log P: -1.18
• LOG S: -2.14
• 极化表面积: 101.65 Å^2
• 可自由旋转的化学键: 5