3-[(6-cyclopropylpyrimidin-4-yl)(methyl)amino]-1-phenylpropan-1-ol

• ChemBase编号: 389291
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: c1(cc(C2CC2)ncn1)N(CCC(c1ccccc1)O)C
• Canonical SMILES: CN(c1ncnc(c1)C1CC1)CCC(c1ccccc1)O
• InChI: InChI=1S/C17H21N3O/c1-20(10-9-16(21)14-5-3-2-4-6-14)17-11-15(13-7-8-13)18-12-19-17/h2-6,11-13,16,21H,7-10H2,1H3
• InChIKey: BWFDPOOKIUJIMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(6-cyclopropylpyrimidin-4-yl)(methyl)amino]-1-phenylpropan-1-ol
• IUPAC传统名: 3-[(6-cyclopropylpyrimidin-4-yl)(methyl)amino]-1-phenylpropan-1-ol
• 别名: 3-[(6-cyclopropylpyrimidin-4-yl)(methyl)amino]-1-phenylpropan-1-ol

理论计算性质

JChem

• Acid pKa: 14.442725
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4826798
• LogD (pH = 7.4): 2.8111112
• Log P: 2.817501
• 摩尔折射率: 84.8956 cm^3
• 极化性: 31.966667 Å^3
• 极化表面积: 49.25 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: 1
• Log P: 2.7
• LOG S: -3.5
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 6