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

• ChemBase编号: 500487
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: N1(C(=O)c2cnccc2)Cc2c(c(ncn2)NCCCn2cncc2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2NCCCn1ccnc1)c1cccnc1
• InChI: InChI=1S/C19H21N7O/c27-19(15-3-1-5-20-11-15)26-9-4-16-17(12-26)23-13-24-18(16)22-6-2-8-25-10-7-21-14-25/h1,3,5,7,10-11,13-14H,2,4,6,8-9,12H2,(H,22,23,24)
• InChIKey: QLMXMPGPZDXETR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.461338
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.55159897
• LogD (pH = 7.4): -0.05902523
• Log P: 0.01001128
• 摩尔折射率: 104.1504 cm^3
• 极化性: 37.867416 Å^3
• 极化表面积: 88.83 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: 5
• 质子供体: 1
• Log P: -0.61
• LOG S: -2.64
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 6