N-cyclopropyl-2-(morpholin-4-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 641389
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1cnc(nc1)N1CCOCC1)C1CC1
• Canonical SMILES: O=C(N(C1CC1)Cc1c(C)nn(c1C)C)c1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C19H26N6O2/c1-13-17(14(2)23(3)22-13)12-25(16-4-5-16)18(26)15-10-20-19(21-11-15)24-6-8-27-9-7-24/h10-11,16H,4-9,12H2,1-3H3
• InChIKey: WKTDZQHRNDXECL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-(morpholin-4-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: N-cyclopropyl-2-(morpholin-4-yl)-N-[(trimethylpyrazol-4-yl)methyl]pyrimidine-5-carboxamide
• 别名: N-cyclopropyl-2-morpholin-4-yl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.86276597
• LogD (pH = 7.4): 0.86485976
• Log P: 0.8648865
• 摩尔折射率: 115.5116 cm^3
• 极化性: 38.210255 Å^3
• 极化表面积: 76.38 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: 0.3
• LOG S: -3.47
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 5