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

• ChemBase编号: 573988
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: n1c(nc2c(c1NCCN1CCOCC1)CCNC2)c1cnccc1
• Canonical SMILES: O1CCN(CC1)CCNc1nc(nc2c1CCNC2)c1cccnc1
• InChI: InChI=1S/C18H24N6O/c1-2-14(12-19-4-1)17-22-16-13-20-5-3-15(16)18(23-17)21-6-7-24-8-10-25-11-9-24/h1-2,4,12,20H,3,5-11,13H2,(H,21,22,23)
• InChIKey: RSSLHFQSIJUOOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.492332
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.76485
• LogD (pH = 7.4): -0.06724272
• Log P: 0.77058184
• 摩尔折射率: 109.6128 cm^3
• 极化性: 37.83497 Å^3
• 极化表面积: 75.2 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: 6
• 质子供体: 2
• Log P: -0.74
• LOG S: -0.04
• 极化表面积: 75.2 Å^2
• 可自由旋转的化学键: 5