N-(3-phenylpropyl)-7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 537175
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: N1(C(=O)c2cnccc2)Cc2c(c(ncn2)NCCCc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2NCCCc1ccccc1)c1cccnc1
• InChI: InChI=1S/C22H23N5O/c28-22(18-9-5-11-23-14-18)27-13-10-19-20(15-27)25-16-26-21(19)24-12-4-8-17-6-2-1-3-7-17/h1-3,5-7,9,11,14,16H,4,8,10,12-13,15H2,(H,24,25,26)
• InChIKey: VWRBIJAVRWRMBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-phenylpropyl)-7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-(3-phenylpropyl)-7-(pyridine-3-carbonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-(3-phenylpropyl)-7-(pyridin-3-ylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.548004
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4720306
• LogD (pH = 7.4): 2.500456
• Log P: 2.5008276
• 摩尔折射率: 111.3131 cm^3
• 极化性: 41.036167 Å^3
• 极化表面积: 71.01 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: 4
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.67
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6