N-(2-{[7-acetyl-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}ethyl)propanamide

• ChemBase编号: 330063
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: n1c(nc2c(c1NCCNC(=O)CC)CCN(C2)C(=O)C)c1ncccc1
• Canonical SMILES: CCC(=O)NCCNc1nc(nc2c1CCN(C2)C(=O)C)c1ccccn1
• InChI: InChI=1S/C19H24N6O2/c1-3-17(27)21-9-10-22-18-14-7-11-25(13(2)26)12-16(14)23-19(24-18)15-6-4-5-8-20-15/h4-6,8H,3,7,9-12H2,1-2H3,(H,21,27)(H,22,23,24)
• InChIKey: GOTVUAHWXKOWPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[7-acetyl-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}ethyl)propanamide
• IUPAC传统名: N-(2-{[7-acetyl-2-(pyridin-2-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}ethyl)propanamide
• 别名: N-{2-[(7-acetyl-2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)amino]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.205824
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.89621943
• LogD (pH = 7.4): 0.89775944
• Log P: 0.89777917
• 摩尔折射率: 113.7336 cm^3
• 极化性: 39.17076 Å^3
• 极化表面积: 100.11 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: 2
• Log P: -0.73
• LOG S: -2.57
• 极化表面积: 100.11 Å^2
• 可自由旋转的化学键: 6