N-(cyclopent-3-en-1-yl)-7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 520051
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: N1(C(=O)c2cnccc2)Cc2c(c(ncn2)NC2CC=CC2)CC1
• Canonical SMILES: O=C(c1cccnc1)N1CCc2c(C1)ncnc2NC1CC=CC1
• InChI: InChI=1S/C18H19N5O/c24-18(13-4-3-8-19-10-13)23-9-7-15-16(11-23)20-12-21-17(15)22-14-5-1-2-6-14/h1-4,8,10,12,14H,5-7,9,11H2,(H,20,21,22)
• InChIKey: YVDKHPKANZVFSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopent-3-en-1-yl)-7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-(cyclopent-3-en-1-yl)-7-(pyridine-3-carbonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-cyclopent-3-en-1-yl-7-(pyridin-3-ylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.647427
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0087662
• LogD (pH = 7.4): 1.0355554
• Log P: 1.0359049
• 摩尔折射率: 94.8743 cm^3
• 极化性: 34.236202 Å^3
• 极化表面积: 71.01 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: 1
• Log P: 0.62
• LOG S: -2.07
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 3