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

• ChemBase编号: 520391
• 分子式: C14H21N5O3
• 平均质量: 307.34824
• 单一同位素质量: 307.16443956
• SMILES: c1([nH]c(=O)c2c(n1)CN(C(=O)[C@H]1NC[C@@H](C1)O)CC2)N(C)C
• Canonical SMILES: O[C@H]1CN[C@@H](C1)C(=O)N1CCc2c(C1)nc([nH]c2=O)N(C)C
• InChI: InChI=1S/C14H21N5O3/c1-18(2)14-16-11-7-19(4-3-9(11)12(21)17-14)13(22)10-5-8(20)6-15-10/h8,10,15,20H,3-7H2,1-2H3,(H,16,17,21)/t8-,10+/m1/s1
• InChIKey: GRVRGOBSKHRARC-SCZZXKLOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.766892
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -5.3788624
• LogD (pH = 7.4): -3.9541292
• Log P: -2.8408713
• 摩尔折射率: 80.9426 cm^3
• 极化性: 30.597696 Å^3
• 极化表面积: 97.27 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: 3
• Log P: -1.92
• LOG S: -1.11
• 极化表面积: 101.56 Å^2
• 可自由旋转的化学键: 2