2-{2-[(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)amino]pyrimidin-4-yl}pyridine-4-carboxylic acid

• ChemBase编号: 503298
• 分子式: C20H18N4O3
• 平均质量: 362.38192
• 单一同位素质量: 362.13789046
• SMILES: n1c(nccc1c1cc(C(=O)O)ccn1)NCc1cc2c(OCCC2)cc1
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)NCc1ccc2c(c1)CCCO2
• InChI: InChI=1S/C20H18N4O3/c25-19(26)15-5-7-21-17(11-15)16-6-8-22-20(24-16)23-12-13-3-4-18-14(10-13)2-1-9-27-18/h3-8,10-11H,1-2,9,12H2,(H,25,26)(H,22,23,24)
• InChIKey: KAOKZPTZSVIMKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)amino]pyrimidin-4-yl}pyridine-4-carboxylic acid
• IUPAC传统名: 2-{2-[(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)amino]pyrimidin-4-yl}pyridine-4-carboxylic acid
• 别名: 2-{2-[(3,4-dihydro-2H-chromen-6-ylmethyl)amino]pyrimidin-4-yl}isonicotinic acid

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): 1.2038604
• LogD (pH = 7.4): -0.2356502
• Log P: 2.769743
• 摩尔折射率: 101.34 cm^3
• 极化性: 38.89137 Å^3
• 极化表面积: 97.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 3.6689088
• 质子受体: 7

Provided by Chembridge

• 质子供体: 2
• Log P: 3.04
• LOG S: -4.44
• 极化表面积: 97.23 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6