2-(cyclopropylmethyl)-7-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 570459
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c12c(nc([nH]c1=O)CC1CC1)CN(C(=O)C1c3nc[nH]c3CCN1)CC2
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)N1CCc2c(C1)nc([nH]c2=O)CC1CC1
• InChI: InChI=1S/C18H22N6O2/c25-17-11-4-6-24(8-13(11)22-14(23-17)7-10-1-2-10)18(26)16-15-12(3-5-19-16)20-9-21-15/h9-10,16,19H,1-8H2,(H,20,21)(H,22,23,25)
• InChIKey: UJXGQJODWUSRJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-7-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-(cyclopropylmethyl)-7-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-(cyclopropylmethyl)-7-(4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-ylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.189651
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.3524394
• LogD (pH = 7.4): -1.1962668
• Log P: -1.0844166
• 摩尔折射率: 95.6828 cm^3
• 极化性: 36.243027 Å^3
• 极化表面积: 102.48 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: 5
• 质子供体: 3
• Log P: -0.76
• LOG S: -2.44
• 极化表面积: 106.77 Å^2
• 可自由旋转的化学键: 3