N,N-dimethyl-4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-sulfonamide

• ChemBase编号: 511643
• 分子式: C13H21N5O3S
• 平均质量: 327.40254
• 单一同位素质量: 327.13651056
• SMILES: S(=O)(=O)(N1Cc2c(c(N3CCOCC3)ncn2)CC1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N1CCc2c(C1)ncnc2N1CCOCC1)C
• InChI: InChI=1S/C13H21N5O3S/c1-16(2)22(19,20)18-4-3-11-12(9-18)14-10-15-13(11)17-5-7-21-8-6-17/h10H,3-9H2,1-2H3
• InChIKey: NOSOTQNPPAJSOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.70613635
• LogD (pH = 7.4): -0.690479
• Log P: -0.69027555
• 摩尔折射率: 84.3093 cm^3
• 极化性: 32.403698 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -2.16
• LOG S: -1.05
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 1