2-{[3-(morpholin-4-yl)propyl]amino}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 594110
• 分子式: C14H23N5O2
• 平均质量: 293.36472
• 单一同位素质量: 293.185175
• SMILES: [nH]1c(=O)c2c(nc1NCCCN1CCOCC1)CNCC2
• Canonical SMILES: O=c1[nH]c(NCCCN2CCOCC2)nc2c1CCNC2
• InChI: InChI=1S/C14H23N5O2/c20-13-11-2-4-15-10-12(11)17-14(18-13)16-3-1-5-19-6-8-21-9-7-19/h15H,1-10H2,(H2,16,17,18,20)
• InChIKey: PDODMSHJKIVFHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(morpholin-4-yl)propyl]amino}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-{[3-(morpholin-4-yl)propyl]amino}-3H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-[(3-morpholin-4-ylpropyl)amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.121063
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -5.8259897
• LogD (pH = 7.4): -2.4914186
• Log P: -1.5665447
• 摩尔折射率: 81.3025 cm^3
• 极化性: 30.927652 Å^3
• 极化表面积: 77.99 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: 3
• Log P: -0.69
• LOG S: -2.06
• 极化表面积: 82.28 Å^2
• 可自由旋转的化学键: 5