1-{4-[(2-phenylpropyl)amino]-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethan-1-one

• ChemBase编号: 349007
• 分子式: C23H25N5O
• 平均质量: 387.4775
• 单一同位素质量: 387.20591045
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)C)CC2)NCC(c1ccccc1)C
• Canonical SMILES: CC(c1ccccc1)CNc1nc(nc2c1CCN(C2)C(=O)C)c1ccncc1
• InChI: InChI=1S/C23H25N5O/c1-16(18-6-4-3-5-7-18)14-25-23-20-10-13-28(17(2)29)15-21(20)26-22(27-23)19-8-11-24-12-9-19/h3-9,11-12,16H,10,13-15H2,1-2H3,(H,25,26,27)
• InChIKey: VPFVGCTULZOJRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(2-phenylpropyl)amino]-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethan-1-one
• IUPAC传统名: 1-{4-[(2-phenylpropyl)amino]-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethanone
• 别名: 7-acetyl-N-(2-phenylpropyl)-2-(4-pyridinyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.641245
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1332123
• LogD (pH = 7.4): 3.163974
• Log P: 3.1643798
• 摩尔折射率: 125.9243 cm^3
• 极化性: 43.784737 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.96
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5