2-(dimethylamino)-7-[(2R)-pyrrolidine-2-carbonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 460386
• 分子式: C14H21N5O2
• 平均质量: 291.34884
• 单一同位素质量: 291.16952494
• SMILES: c1([nH]c(=O)c2c(n1)CN(C(=O)[C@@H]1NCCC1)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)N(C)C)[C@H]1CCCN1
• InChI: InChI=1S/C14H21N5O2/c1-18(2)14-16-11-8-19(7-5-9(11)12(20)17-14)13(21)10-4-3-6-15-10/h10,15H,3-8H2,1-2H3,(H,16,17,20)/t10-/m1/s1
• InChIKey: JBBVEOCRZKZYAO-SNVBAGLBSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-7-[(2R)-pyrrolidine-2-carbonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-(dimethylamino)-7-[(2R)-pyrrolidine-2-carbonyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-(dimethylamino)-7-D-prolyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.943921
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.347724
• LogD (pH = 7.4): -3.3103423
• Log P: -2.0663137
• 摩尔折射率: 79.6247 cm^3
• 极化性: 29.936424 Å^3
• 极化表面积: 77.04 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: 4
• 质子供体: 2
• Log P: -0.65
• LOG S: -2.08
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 2