N-[(2-methoxyphenyl)methyl]-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 433200
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: n1c(c2c(nc1c1ccncc1)CNCC2)NCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CNc1nc(nc2c1CCNC2)c1ccncc1
• InChI: InChI=1S/C20H21N5O/c1-26-18-5-3-2-4-15(18)12-23-20-16-8-11-22-13-17(16)24-19(25-20)14-6-9-21-10-7-14/h2-7,9-10,22H,8,11-13H2,1H3,(H,23,24,25)
• InChIKey: FUBSNTSMZHPBOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxyphenyl)methyl]-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(2-methoxyphenyl)methyl]-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-(2-methoxybenzyl)-2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.858873
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.03629046
• LogD (pH = 7.4): 1.7943218
• Log P: 2.5920627
• 摩尔折射率: 113.595 cm^3
• 极化性: 39.253082 Å^3
• 极化表面积: 71.96 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: 5
• 质子供体: 2
• Log P: 1.07
• LOG S: -1.64
• 极化表面积: 71.96 Å^2
• 可自由旋转的化学键: 5