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

• ChemBase编号: 602237
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: N1(C(=O)C2CC2)Cc2c(c(ncn2)NC2CC=CC2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2NC1CC=CC1)C1CC1
• InChI: InChI=1S/C16H20N4O/c21-16(11-5-6-11)20-8-7-13-14(9-20)17-10-18-15(13)19-12-3-1-2-4-12/h1-2,10-12H,3-9H2,(H,17,18,19)
• InChIKey: KVGYXPXQPCKLFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.647482
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.156958
• LogD (pH = 7.4): 1.1789117
• Log P: 1.1791991
• 摩尔折射率: 83.7599 cm^3
• 极化性: 30.552677 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 1.45
• LOG S: -2.51
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3