ethyl 4-(2-amino-4-phenylpyrimidine-5-amido)piperidine-1-carboxylate

• ChemBase编号: 836428
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(C(=O)NC2CCN(C(=O)OCC)CC2)c(nc(nc1)N)c1ccccc1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)c1cnc(nc1c1ccccc1)N
• InChI: InChI=1S/C19H23N5O3/c1-2-27-19(26)24-10-8-14(9-11-24)22-17(25)15-12-21-18(20)23-16(15)13-6-4-3-5-7-13/h3-7,12,14H,2,8-11H2,1H3,(H,22,25)(H2,20,21,23)
• InChIKey: FCOKAHWAYOIRGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2-amino-4-phenylpyrimidine-5-amido)piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-(2-amino-4-phenylpyrimidine-5-amido)piperidine-1-carboxylate
• 别名: ethyl 4-{[(2-amino-4-phenylpyrimidin-5-yl)carbonyl]amino}piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 14.633722
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2355307
• LogD (pH = 7.4): 1.2367712
• Log P: 1.2367871
• 摩尔折射率: 102.2025 cm^3
• 极化性: 39.377274 Å^3
• 极化表面积: 110.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.2
• LOG S: -2.92
• 极化表面积: 110.44 Å^2
• 可自由旋转的化学键: 5