5-chloro-2-[4-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]phenol

• ChemBase编号: 443659
• 分子式: C16H17ClN4O2
• 平均质量: 332.78478
• 单一同位素质量: 332.10400348
• SMILES: C(=O)(c1c(cc(cc1)Cl)O)N1Cc2c(c(ncn2)N(C)C)CC1
• Canonical SMILES: Clc1ccc(c(c1)O)C(=O)N1CCc2c(C1)ncnc2N(C)C
• InChI: InChI=1S/C16H17ClN4O2/c1-20(2)15-11-5-6-21(8-13(11)18-9-19-15)16(23)12-4-3-10(17)7-14(12)22/h3-4,7,9,22H,5-6,8H2,1-2H3
• InChIKey: BNJKZMXCDBRTHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-[4-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]phenol
• IUPAC传统名: 5-chloro-2-[4-(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]phenol
• 别名: 5-chloro-2-{[4-(dimethylamino)-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]carbonyl}phenol

理论计算性质

JChem

• Acid pKa: 7.4299846
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8206613
• LogD (pH = 7.4): 2.5629706
• Log P: 2.8465421
• 摩尔折射率: 90.5219 cm^3
• 极化性: 33.10656 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.77
• LOG S: -2.56
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 2