3-[(3-chlorophenyl)methyl]-1-(2,6-diaminopyrimidin-4-yl)piperidine-3-carboxylic acid

• ChemBase编号: 856355
• 分子式: C17H20ClN5O2
• 平均质量: 361.826
• 单一同位素质量: 361.13055259
• SMILES: n1c(N2CC(C(=O)O)(Cc3cc(Cl)ccc3)CCC2)cc(nc1N)N
• Canonical SMILES: Clc1cccc(c1)CC1(CCCN(C1)c1cc(N)nc(n1)N)C(=O)O
• InChI: InChI=1S/C17H20ClN5O2/c18-12-4-1-3-11(7-12)9-17(15(24)25)5-2-6-23(10-17)14-8-13(19)21-16(20)22-14/h1,3-4,7-8H,2,5-6,9-10H2,(H,24,25)(H4,19,20,21,22)
• InChIKey: FPLSGNGPVFAUGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-chlorophenyl)methyl]-1-(2,6-diaminopyrimidin-4-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 3-[(3-chlorophenyl)methyl]-1-(2,6-diaminopyrimidin-4-yl)piperidine-3-carboxylic acid
• 别名: 3-(3-chlorobenzyl)-1-(2,6-diaminopyrimidin-4-yl)piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9994903
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.1753942
• LogD (pH = 7.4): 0.7495085
• Log P: 1.1503721
• 摩尔折射率: 99.3544 cm^3
• 极化性: 36.140266 Å^3
• 极化表面积: 118.36 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: 4
• 质子供体: 3
• Log P: 2.47
• LOG S: -3.55
• 极化表面积: 118.36 Å^2
• 可自由旋转的化学键: 4