4-(3-methyl-1-propyl-1H-pyrazol-4-yl)-N-[(2S)-oxolan-2-ylmethyl]pyrimidin-2-amine

• ChemBase编号: 488069
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: c1(c(nn(c1)CCC)C)c1nc(ncc1)NC[C@H]1OCCC1
• Canonical SMILES: CCCn1nc(c(c1)c1ccnc(n1)NC[C@@H]1CCCO1)C
• InChI: InChI=1S/C16H23N5O/c1-3-8-21-11-14(12(2)20-21)15-6-7-17-16(19-15)18-10-13-5-4-9-22-13/h6-7,11,13H,3-5,8-10H2,1-2H3,(H,17,18,19)/t13-/m0/s1
• InChIKey: XUFODVHLZKRUIR-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-methyl-1-propyl-1H-pyrazol-4-yl)-N-[(2S)-oxolan-2-ylmethyl]pyrimidin-2-amine
• IUPAC传统名: 4-(3-methyl-1-propylpyrazol-4-yl)-N-[(2S)-oxolan-2-ylmethyl]pyrimidin-2-amine
• 别名: 4-(3-methyl-1-propyl-1H-pyrazol-4-yl)-N-[(2S)-tetrahydrofuran-2-ylmethyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.525557
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0891817
• LogD (pH = 7.4): 2.0914953
• Log P: 2.0915248
• 摩尔折射率: 98.6485 cm^3
• 极化性: 33.818913 Å^3
• 极化表面积: 64.86 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: 1
• Log P: 2.4
• LOG S: -3.45
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 8