2-(2-{[(1R,2S)-2-phenylcyclopropyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase编号: 351231
• 分子式: C19H16N4O2
• 平均质量: 332.35594
• 单一同位素质量: 332.12732577
• SMILES: [C@@H]1([C@@H](C1)c1ccccc1)Nc1nc(c2cc(C(=O)O)ccn2)ccn1
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)N[C@@H]1C[C@H]1c1ccccc1
• InChI: InChI=1S/C19H16N4O2/c24-18(25)13-6-8-20-17(10-13)15-7-9-21-19(22-15)23-16-11-14(16)12-4-2-1-3-5-12/h1-10,14,16H,11H2,(H,24,25)(H,21,22,23)/t14-,16+/m0/s1
• InChIKey: VWZQLGHVFOEDQS-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[(1R,2S)-2-phenylcyclopropyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• IUPAC传统名: 2-(2-{[(1R,2S)-2-phenylcyclopropyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• 别名: 2-(2-{[(1R*,2S*)-2-phenylcyclopropyl]amino}pyrimidin-4-yl)isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.6701212
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1169535
• LogD (pH = 7.4): -0.3225582
• Log P: 2.6798997
• 摩尔折射率: 94.1314 cm^3
• 极化性: 36.376564 Å^3
• 极化表面积: 88.0 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: 2.5
• LOG S: -3.76
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 5