2,4-dimethyl-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)pyrimidine-5-carboxamide

• ChemBase编号: 556971
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: c1(C(=O)NCC2(Cn3c(ncc3)C)CC2)c(nc(nc1)C)C
• Canonical SMILES: Cc1ncc(c(n1)C)C(=O)NCC1(CC1)Cn1ccnc1C
• InChI: InChI=1S/C16H21N5O/c1-11-14(8-18-12(2)20-11)15(22)19-9-16(4-5-16)10-21-7-6-17-13(21)3/h6-8H,4-5,9-10H2,1-3H3,(H,19,22)
• InChIKey: KQKAXNZDNTZNEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.602932
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.63154054
• LogD (pH = 7.4): 0.22010417
• Log P: 0.47002056
• 摩尔折射率: 84.117 cm^3
• 极化性: 31.571196 Å^3
• 极化表面积: 72.7 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: 1
• Log P: -0.09
• LOG S: -2.62
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5