2-{2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid

• ChemBase编号: 714413
• 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)N1CCN(CC2OCCC2)CC1
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)N1CCN(CC1)CC1CCCO1
• InChI: InChI=1S/C19H23N5O3/c25-18(26)14-3-5-20-17(12-14)16-4-6-21-19(22-16)24-9-7-23(8-10-24)13-15-2-1-11-27-15/h3-6,12,15H,1-2,7-11,13H2,(H,25,26)
• InChIKey: CLXIWXLRYSQSLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid
• IUPAC传统名: 2-{2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid
• 别名: 2-{2-[4-(tetrahydrofuran-2-ylmethyl)piperazin-1-yl]pyrimidin-4-yl}isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.5918553
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.7480294
• LogD (pH = 7.4): -0.9590093
• Log P: -0.7535164
• 摩尔折射率: 100.8932 cm^3
• 极化性: 39.40661 Å^3
• 极化表面积: 91.68 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: 1
• Log P: 1.53
• LOG S: -3.2
• 极化表面积: 91.68 Å^2
• 可自由旋转的化学键: 5