7-cyclopropanecarbonyl-N-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 786999
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: N1(C(=O)C2CC2)Cc2c(c(ncn2)NCc2n(cnc2)CCOC)CC1
• Canonical SMILES: COCCn1cncc1CNc1ncnc2c1CCN(C2)C(=O)C1CC1
• InChI: InChI=1S/C18H24N6O2/c1-26-7-6-24-12-19-8-14(24)9-20-17-15-4-5-23(18(25)13-2-3-13)10-16(15)21-11-22-17/h8,11-13H,2-7,9-10H2,1H3,(H,20,21,22)
• InChIKey: JRRSLERVIZHQDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclopropanecarbonyl-N-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 7-cyclopropanecarbonyl-N-{[3-(2-methoxyethyl)imidazol-4-yl]methyl}-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: 7-(cyclopropylcarbonyl)-N-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.23809
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.60432583
• LogD (pH = 7.4): -0.14263651
• Log P: -0.11087639
• 摩尔折射率: 99.6152 cm^3
• 极化性: 36.735065 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.79
• LOG S: -2.43
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7