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

• ChemBase编号: 630842
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: C1(C(=O)N2Cc3c(c(N4CCOCC4)ncn3)CC2)CN(C(=O)C1)CC=C
• Canonical SMILES: C=CCN1CC(CC1=O)C(=O)N1CCc2c(C1)ncnc2N1CCOCC1
• InChI: InChI=1S/C19H25N5O3/c1-2-4-23-11-14(10-17(23)25)19(26)24-5-3-15-16(12-24)20-13-21-18(15)22-6-8-27-9-7-22/h2,13-14H,1,3-12H2
• InChIKey: RAOFKFLFDWIKLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1-(prop-2-en-1-yl)pyrrolidin-2-one
• IUPAC传统名: 4-[4-(morpholin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1-(prop-2-en-1-yl)pyrrolidin-2-one
• 别名: 1-allyl-4-[(4-morpholin-4-yl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl)carbonyl]pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.21613044
• LogD (pH = 7.4): -0.19951394
• Log P: -0.19929783
• 摩尔折射率: 101.8997 cm^3
• 极化性: 38.02573 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.9
• LOG S: -2.45
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 4