N4-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-5-ethylpyrimidine-2,4-diamine

• ChemBase编号: 392873
• 分子式: C16H24N6
• 平均质量: 300.40196
• 单一同位素质量: 300.2062448
• SMILES: n1(nc(cc1C)C)CC1(CC1)CNc1nc(ncc1CC)N
• Canonical SMILES: CCc1cnc(nc1NCC1(CC1)Cn1nc(cc1C)C)N
• InChI: InChI=1S/C16H24N6/c1-4-13-8-18-15(17)20-14(13)19-9-16(5-6-16)10-22-12(3)7-11(2)21-22/h7-8H,4-6,9-10H2,1-3H3,(H3,17,18,19,20)
• InChIKey: STMIBCHENXVIBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-5-ethylpyrimidine-2,4-diamine
• IUPAC传统名: N4-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)-5-ethylpyrimidine-2,4-diamine
• 别名: N~4~-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-5-ethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.585354
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7849252
• LogD (pH = 7.4): 1.8639395
• Log P: 2.0532427
• 摩尔折射率: 102.0743 cm^3
• 极化性: 32.747448 Å^3
• 极化表面积: 81.65 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: 3
• 质子供体: 2
• Log P: 3.08
• LOG S: -4.09
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 6