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

• ChemBase编号: 621194
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: n1c(nc2c(c1NCCCN1CCOCC1)CCNC2)c1cnccc1
• Canonical SMILES: O1CCN(CC1)CCCNc1nc(nc2c1CCNC2)c1cccnc1
• InChI: InChI=1S/C19H26N6O/c1-3-15(13-20-5-1)18-23-17-14-21-7-4-16(17)19(24-18)22-6-2-8-25-9-11-26-12-10-25/h1,3,5,13,21H,2,4,6-12,14H2,(H,22,23,24)
• InChIKey: STMMKEAWVFVCHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.901953
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.2339523
• LogD (pH = 7.4): -0.09862349
• Log P: 0.8436373
• 摩尔折射率: 114.4782 cm^3
• 极化性: 39.677414 Å^3
• 极化表面积: 75.2 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: 6
• 质子供体: 2
• Log P: -0.41
• LOG S: -0.43
• 极化表面积: 75.2 Å^2
• 可自由旋转的化学键: 6