[1-({[4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino}methyl)cyclopropyl]methanol

• ChemBase编号: 669551
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: c1(c(nn(c1C)CC)C)c1nc(ncc1)NCC1(CC1)CO
• Canonical SMILES: CCn1nc(c(c1C)c1ccnc(n1)NCC1(CO)CC1)C
• InChI: InChI=1S/C16H23N5O/c1-4-21-12(3)14(11(2)20-21)13-5-8-17-15(19-13)18-9-16(10-22)6-7-16/h5,8,22H,4,6-7,9-10H2,1-3H3,(H,17,18,19)
• InChIKey: VCHWIFRJAFZWIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-({[4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino}methyl)cyclopropyl]methanol
• IUPAC传统名: [1-({[4-(1-ethyl-3,5-dimethylpyrazol-4-yl)pyrimidin-2-yl]amino}methyl)cyclopropyl]methanol
• 别名: [1-({[4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino}methyl)cyclopropyl]methanol

理论计算性质

JChem

• Acid pKa: 14.887332
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.224343
• LogD (pH = 7.4): 1.2277384
• Log P: 1.2277818
• 摩尔折射率: 99.1343 cm^3
• 极化性: 33.665863 Å^3
• 极化表面积: 75.86 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: 2
• Log P: 1.42
• LOG S: -2.61
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 6