3-[4-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-4-phenyl-1H-pyrazol-5-amine

• ChemBase编号: 787146
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: c1(c(c([nH]n1)N)c1ccccc1)C(=O)N1Cc2c(c(ncn2)N(C)C)CC1
• Canonical SMILES: O=C(c1n[nH]c(c1c1ccccc1)N)N1CCc2c(C1)ncnc2N(C)C
• InChI: InChI=1S/C19H21N7O/c1-25(2)18-13-8-9-26(10-14(13)21-11-22-18)19(27)16-15(17(20)24-23-16)12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3,(H3,20,23,24)
• InChIKey: BSOGANXNQGAUNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-4-phenyl-1H-pyrazol-5-amine
• IUPAC传统名: 5-[4-(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-4-phenyl-2H-pyrazol-3-amine
• 别名: 7-[(5-amino-4-phenyl-1H-pyrazol-3-yl)carbonyl]-N,N-dimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 12.233682
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4728014
• LogD (pH = 7.4): 1.4934119
• Log P: 1.4936875
• 摩尔折射率: 106.1415 cm^3
• 极化性: 39.474792 Å^3
• 极化表面积: 104.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.08
• LOG S: -3.09
• 极化表面积: 104.03 Å^2
• 可自由旋转的化学键: 3