2-(4-{7-cyclopropanecarbonyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}morpholin-2-yl)ethan-1-amine

• ChemBase编号: 740854
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: c1(c2c(CN(C(=O)C3CC3)CC2)ncn1)N1CC(OCC1)CCN
• Canonical SMILES: NCCC1OCCN(C1)c1ncnc2c1CCN(C2)C(=O)C1CC1
• InChI: InChI=1S/C17H25N5O2/c18-5-3-13-9-21(7-8-24-13)16-14-4-6-22(17(23)12-1-2-12)10-15(14)19-11-20-16/h11-13H,1-10,18H2
• InChIKey: CNWLNZQBAWZXGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{7-cyclopropanecarbonyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}morpholin-2-yl)ethan-1-amine
• IUPAC传统名: 2-(4-{7-cyclopropanecarbonyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl}morpholin-2-yl)ethanamine
• 别名: (2-{4-[7-(cyclopropylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]morpholin-2-yl}ethyl)amine

理论计算性质

JChem

• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.113019
• LogD (pH = 7.4): -2.6279793
• Log P: -0.07407288
• 摩尔折射率: 92.0248 cm^3
• 极化性: 34.874176 Å^3

Provided by Chembridge

• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: -1.15
• LOG S: -1.95