(3S,5R)-1-(2-amino-6-methylpyrimidin-4-yl)-5-[(pyridin-4-ylmethyl)carbamoyl]piperidine-3-carboxylic acid

• ChemBase编号: 605450
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: n1c(N2C[C@H](C(=O)NCc3ccncc3)C[C@@H](C2)C(=O)O)cc(nc1N)C
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN(C1)c1cc(C)nc(n1)N)C(=O)O)NCc1ccncc1
• InChI: InChI=1S/C18H22N6O3/c1-11-6-15(23-18(19)22-11)24-9-13(7-14(10-24)17(26)27)16(25)21-8-12-2-4-20-5-3-12/h2-6,13-14H,7-10H2,1H3,(H,21,25)(H,26,27)(H2,19,22,23)/t13-,14+/m1/s1
• InChIKey: AKCJNINNHNHNSC-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-1-(2-amino-6-methylpyrimidin-4-yl)-5-[(pyridin-4-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5R)-1-(2-amino-6-methylpyrimidin-4-yl)-5-[(pyridin-4-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
• 别名: (3S*,5R*)-1-(2-amino-6-methyl-4-pyrimidinyl)-5-{[(4-pyridinylmethyl)amino]carbonyl}-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.742646
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -2.001811
• LogD (pH = 7.4): -1.9840366
• Log P: -1.9366264
• 摩尔折射率: 100.1907 cm^3
• 极化性: 37.0675 Å^3
• 极化表面积: 134.33 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: 6
• 质子供体: 3
• Log P: -0.77
• LOG S: -1.25
• 极化表面积: 134.33 Å^2
• 可自由旋转的化学键: 5