N-cyclopropyl-4-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-(propan-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 822078
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: C(=O)(c1c(nc(nc1)C(C)C)C)N(Cc1n(ccn1)C)C1CC1
• Canonical SMILES: O=C(c1cnc(nc1C)C(C)C)N(C1CC1)Cc1nccn1C
• InChI: InChI=1S/C17H23N5O/c1-11(2)16-19-9-14(12(3)20-16)17(23)22(13-5-6-13)10-15-18-7-8-21(15)4/h7-9,11,13H,5-6,10H2,1-4H3
• InChIKey: SHVHZZBTKMXAOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-(propan-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-cyclopropyl-2-isopropyl-4-methyl-N-[(1-methylimidazol-2-yl)methyl]pyrimidine-5-carboxamide
• 别名: N-cyclopropyl-2-isopropyl-4-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.026524
• LogD (pH = 7.4): 1.5795889
• Log P: 1.5975996
• 摩尔折射率: 89.0137 cm^3
• 极化性: 33.402466 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 0.21
• LOG S: -2.98
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5