2-(2-{[2-(hexahydro-1H-pyrrolizin-7a-yl)ethyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase编号: 540078
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1c(nccc1c1cc(C(=O)O)ccn1)NCCC12N(CCC1)CCC2
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)NCCC12CCCN2CCC1
• InChI: InChI=1S/C19H23N5O2/c25-17(26)14-3-8-20-16(13-14)15-4-9-21-18(23-15)22-10-7-19-5-1-11-24(19)12-2-6-19/h3-4,8-9,13H,1-2,5-7,10-12H2,(H,25,26)(H,21,22,23)
• InChIKey: DKLUWGXEZVDALN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[2-(hexahydro-1H-pyrrolizin-7a-yl)ethyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• IUPAC传统名: 2-(2-{[2-(hexahydropyrrolizin-7a-yl)ethyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• 别名: 2-(2-{[2-(tetrahydro-1H-pyrrolizin-7a(5H)-yl)ethyl]amino}pyrimidin-4-yl)isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.6445565
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.802042
• LogD (pH = 7.4): -0.79757494
• Log P: -0.79732513
• 摩尔折射率: 99.8799 cm^3
• 极化性: 38.70717 Å^3
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.03
• LOG S: -3.51
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 6