4-(morpholin-4-yl)-N,N-bis(propan-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carboxamide

• ChemBase编号: 788685
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: C(=O)(N1Cc2c(c(N3CCOCC3)ncn2)CC1)N(C(C)C)C(C)C
• Canonical SMILES: CC(N(C(=O)N1CCc2c(C1)ncnc2N1CCOCC1)C(C)C)C
• InChI: InChI=1S/C18H29N5O2/c1-13(2)23(14(3)4)18(24)22-6-5-15-16(11-22)19-12-20-17(15)21-7-9-25-10-8-21/h12-14H,5-11H2,1-4H3
• InChIKey: SVVLCTMLDQZRAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(morpholin-4-yl)-N,N-bis(propan-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carboxamide
• IUPAC传统名: N,N-diisopropyl-4-(morpholin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carboxamide
• 别名: N,N-diisopropyl-4-morpholin-4-yl-5,8-dihydropyrido[3,4-d]pyrimidine-7(6H)-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4671772
• LogD (pH = 7.4): 1.483745
• Log P: 1.4839605
• 摩尔折射率: 98.9451 cm^3
• 极化性: 37.049446 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.23
• LOG S: -2.78
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3