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

• ChemBase编号: 583058
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: N1(C(=O)C2CC2)Cc2c(c(ncn2)NCCCC2COCC2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2NCCCC1COCC1)C1CC1
• InChI: InChI=1S/C18H26N4O2/c23-18(14-3-4-14)22-8-5-15-16(10-22)20-12-21-17(15)19-7-1-2-13-6-9-24-11-13/h12-14H,1-11H2,(H,19,20,21)
• InChIKey: LNALLCLQWPZOIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.57022
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0288684
• LogD (pH = 7.4): 1.0524648
• Log P: 1.0527743
• 摩尔折射率: 94.1246 cm^3
• 极化性: 35.181786 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.38
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6