1-[2-(dimethylamino)-4-methylpyrimidine-5-amido]-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid

• ChemBase编号: 560294
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: C1(NC(=O)c2c(nc(nc2)N(C)C)C)(c2c(CCC1)cccc2)C(=O)O
• Canonical SMILES: OC(=O)C1(CCCc2c1cccc2)NC(=O)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C19H22N4O3/c1-12-14(11-20-18(21-12)23(2)3)16(24)22-19(17(25)26)10-6-8-13-7-4-5-9-15(13)19/h4-5,7,9,11H,6,8,10H2,1-3H3,(H,22,24)(H,25,26)
• InChIKey: NRVYXKLROILAQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)-4-methylpyrimidine-5-amido]-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid
• IUPAC传统名: 1-[2-(dimethylamino)-4-methylpyrimidine-5-amido]-3,4-dihydro-2H-naphthalene-1-carboxylic acid
• 别名: 1-({[2-(dimethylamino)-4-methyl-5-pyrimidinyl]carbonyl}amino)-1,2,3,4-tetrahydro-1-naphthalenecarboxylic acid

理论计算性质

JChem

• Log P: 1.9482515
• 摩尔折射率: 98.5823 cm^3
• 极化性: 36.497402 Å^3
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 3.4433463
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.14660631
• LogD (pH = 7.4): -0.9903263

Provided by Chembridge

• Log P: 2.69
• LOG S: -4.08
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2