1-[(2S)-2-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 499536
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: c12c(N3CCOCC3)ncnc1CN(C(=O)[C@H]1N(C(=O)C)CCC1)CC2
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)C)N1CCc2c(C1)ncnc2N1CCOCC1
• InChI: InChI=1S/C18H25N5O3/c1-13(24)23-5-2-3-16(23)18(25)22-6-4-14-15(11-22)19-12-20-17(14)21-7-9-26-10-8-21/h12,16H,2-11H2,1H3/t16-/m0/s1
• InChIKey: MRRAJVPZAZKQFF-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S)-2-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 1-[(2S)-2-[4-(morpholin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]pyrrolidin-1-yl]ethanone
• 别名: 7-(1-acetyl-L-prolyl)-4-morpholin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 19.966578
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.45729727
• LogD (pH = 7.4): -0.44068164
• Log P: -0.44046554
• 摩尔折射率: 97.1267 cm^3
• 极化性: 36.44121 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.85
• LOG S: -2.41
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 2