N-[(2S)-1-methoxy-3-phenylpropan-2-yl]-4-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 534310
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(C(=O)N[C@@H](Cc2ccccc2)COC)c(nc(nc1)c1cnccc1)C
• Canonical SMILES: COC[C@@H](NC(=O)c1cnc(nc1C)c1cccnc1)Cc1ccccc1
• InChI: InChI=1S/C21H22N4O2/c1-15-19(13-23-20(24-15)17-9-6-10-22-12-17)21(26)25-18(14-27-2)11-16-7-4-3-5-8-16/h3-10,12-13,18H,11,14H2,1-2H3,(H,25,26)/t18-/m0/s1
• InChIKey: USRCTGTUSKZVRT-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-1-methoxy-3-phenylpropan-2-yl]-4-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(2S)-1-methoxy-3-phenylpropan-2-yl]-4-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-[(1S)-1-benzyl-2-methoxyethyl]-4-methyl-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.561865
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3117516
• LogD (pH = 7.4): 2.3199615
• Log P: 2.3200676
• 摩尔折射率: 114.6244 cm^3
• 极化性: 40.174103 Å^3
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.99
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 7