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

• ChemBase编号: 548280
• 分子式: C23H25N5O
• 平均质量: 387.4775
• 单一同位素质量: 387.20591045
• SMILES: n1c(c2c(nc1c1ncccc1)CN(C(=O)C)CC2)NCC(c1ccccc1)C
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCC(c1ccccc1)C)c1ccccn1
• InChI: InChI=1S/C23H25N5O/c1-16(18-8-4-3-5-9-18)14-25-22-19-11-13-28(17(2)29)15-21(19)26-23(27-22)20-10-6-7-12-24-20/h3-10,12,16H,11,13-15H2,1-2H3,(H,25,26,27)
• InChIKey: ZDEXSPYPJHGCFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.370434
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.549912
• LogD (pH = 7.4): 3.551473
• Log P: 3.551493
• 摩尔折射率: 125.5523 cm^3
• 极化性: 43.793198 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: 2.45
• LOG S: -4.12
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5