N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-2-ethylpyrimidine-5-carboxamide

• ChemBase编号: 493044
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: n1(nc(cc1C)C)CC1(CC1)CNC(=O)c1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)NCC1(CC1)Cn1nc(cc1C)C
• InChI: InChI=1S/C17H23N5O/c1-4-15-18-8-14(9-19-15)16(23)20-10-17(5-6-17)11-22-13(3)7-12(2)21-22/h7-9H,4-6,10-11H2,1-3H3,(H,20,23)
• InChIKey: JLDYQKJCPNTIAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-2-ethylpyrimidine-5-carboxamide
• IUPAC传统名: N-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)-2-ethylpyrimidine-5-carboxamide
• 别名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-2-ethylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.194614
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3275429
• LogD (pH = 7.4): 1.3305396
• Log P: 1.3305786
• 摩尔折射率: 100.5048 cm^3
• 极化性: 33.39798 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.14
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6