N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 408732
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: n1n(c(c(c1C)CCC(=O)NCc1cc(N2CCOCC2)ncn1)C)C
• Canonical SMILES: O=C(CCc1c(C)nn(c1C)C)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C18H26N6O2/c1-13-16(14(2)23(3)22-13)4-5-18(25)19-11-15-10-17(21-12-20-15)24-6-8-26-9-7-24/h10,12H,4-9,11H2,1-3H3,(H,19,25)
• InChIKey: TUXCCVJBDYYIFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.011621
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.57002074
• LogD (pH = 7.4): 0.5971677
• Log P: 0.59752333
• 摩尔折射率: 111.9014 cm^3
• 极化性: 37.296543 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.87
• LOG S: -2.38
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6