N-[2-(morpholin-4-yl)ethyl]-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 746218
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: n1c(nc2c(c1NCCN1CCOCC1)CCNC2)c1ccccc1
• Canonical SMILES: O1CCN(CC1)CCNc1nc(nc2c1CCNC2)c1ccccc1
• InChI: InChI=1S/C19H25N5O/c1-2-4-15(5-3-1)18-22-17-14-20-7-6-16(17)19(23-18)21-8-9-24-10-12-25-13-11-24/h1-5,20H,6-14H2,(H,21,22,23)
• InChIKey: VQBOACPAKPHWQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(morpholin-4-yl)ethyl]-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(morpholin-4-yl)ethyl]-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-(2-morpholin-4-ylethyl)-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.554615
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5366138
• LogD (pH = 7.4): 1.1582814
• Log P: 2.004349
• 摩尔折射率: 111.7697 cm^3
• 极化性: 38.73578 Å^3
• 极化表面积: 62.31 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: 0.33
• LOG S: -0.95
• 极化表面积: 62.31 Å^2
• 可自由旋转的化学键: 5