2-cyclopropyl-N-{2-[ethyl(3-methylphenyl)amino]ethyl}-4-hydroxypyrimidine-5-carboxamide

• ChemBase编号: 851183
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n1c(c(C(=O)NCCN(c2cc(ccc2)C)CC)cnc1C1CC1)O
• Canonical SMILES: CCN(c1cccc(c1)C)CCNC(=O)c1cnc(nc1O)C1CC1
• InChI: InChI=1S/C19H24N4O2/c1-3-23(15-6-4-5-13(2)11-15)10-9-20-18(24)16-12-21-17(14-7-8-14)22-19(16)25/h4-6,11-12,14H,3,7-10H2,1-2H3,(H,20,24)(H,21,22,25)
• InChIKey: OZZMUKCTRSTXOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-{2-[ethyl(3-methylphenyl)amino]ethyl}-4-hydroxypyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-N-{2-[ethyl(3-methylphenyl)amino]ethyl}-4-hydroxypyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-N-{2-[ethyl(3-methylphenyl)amino]ethyl}-4-hydroxypyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.897606
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.9829516
• LogD (pH = 7.4): 4.1245365
• Log P: 4.126827
• 摩尔折射率: 99.3228 cm^3
• 极化性: 36.57351 Å^3
• 极化表面积: 78.35 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: 4
• 质子供体: 2
• Log P: 2.89
• LOG S: -4.15
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 7