N-[(4-hydroxyazepan-4-yl)methyl]-4-methyl-2-phenylpyrimidine-5-carboxamide

• ChemBase编号: 836162
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(c(nc(nc1)c1ccccc1)C)C(=O)NCC1(CCNCCC1)O
• Canonical SMILES: O=C(c1cnc(nc1C)c1ccccc1)NCC1(O)CCNCCC1
• InChI: InChI=1S/C19H24N4O2/c1-14-16(12-21-17(23-14)15-6-3-2-4-7-15)18(24)22-13-19(25)8-5-10-20-11-9-19/h2-4,6-7,12,20,25H,5,8-11,13H2,1H3,(H,22,24)
• InChIKey: RZTDPZYKNWCJKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-hydroxyazepan-4-yl)methyl]-4-methyl-2-phenylpyrimidine-5-carboxamide
• IUPAC传统名: N-[(4-hydroxyazepan-4-yl)methyl]-4-methyl-2-phenylpyrimidine-5-carboxamide
• 别名: N-[(4-hydroxy-4-azepanyl)methyl]-4-methyl-2-phenyl-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.458956
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.4957368
• LogD (pH = 7.4): -1.5455415
• Log P: 0.8270123
• 摩尔折射率: 107.6829 cm^3
• 极化性: 37.721733 Å^3
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.06
• LOG S: -2.59
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 4