2-(2-{[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase编号: 698130
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)N[C@@H]1[C@@H](N2CCCCC2)COC1
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)N[C@H]1COC[C@@H]1N1CCCCC1
• InChI: InChI=1S/C19H23N5O3/c25-18(26)13-4-6-20-15(10-13)14-5-7-21-19(22-14)23-16-11-27-12-17(16)24-8-2-1-3-9-24/h4-7,10,16-17H,1-3,8-9,11-12H2,(H,25,26)(H,21,22,23)/t16-,17-/m0/s1
• InChIKey: BWAFGKDGCRFEJP-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• IUPAC传统名: 2-(2-{[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• 别名: 2-(2-{[(3R*,4R*)-4-piperidin-1-yltetrahydrofuran-3-yl]amino}pyrimidin-4-yl)isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.5933936
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.8989216
• LogD (pH = 7.4): -0.9595781
• Log P: -0.897863
• 摩尔折射率: 100.9296 cm^3
• 极化性: 39.406895 Å^3
• 极化表面积: 100.47 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: 7
• 质子供体: 2
• Log P: 2.44
• LOG S: -3.98
• 极化表面积: 100.47 Å^2
• 可自由旋转的化学键: 5