1-(2-methoxyethyl)-4-[({5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}amino)methyl]pyrrolidin-2-one

• ChemBase编号: 714852
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: N1(C(=O)CC(C1)CNc1c2c(ncn1)CNCC2)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)CNc1ncnc2c1CCNC2
• InChI: InChI=1S/C15H23N5O2/c1-22-5-4-20-9-11(6-14(20)21)7-17-15-12-2-3-16-8-13(12)18-10-19-15/h10-11,16H,2-9H2,1H3,(H,17,18,19)
• InChIKey: YPLUTIUNXNGYMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-4-[({5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}amino)methyl]pyrrolidin-2-one
• IUPAC传统名: 1-(2-methoxyethyl)-4-({5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-ylamino}methyl)pyrrolidin-2-one
• 别名: 1-(2-methoxyethyl)-4-[(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-ylamino)methyl]pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.4059129
• LogD (pH = 7.4): -1.6894531
• Log P: -1.1178004
• 摩尔折射率: 85.5033 cm^3
• 极化性: 31.851274 Å^3
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.07
• LOG S: -1.82
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 6