4-methyl-N-[3-({5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}amino)propyl]benzene-1-sulfonamide

• ChemBase编号: 793217
• 分子式: C17H23N5O2S
• 平均质量: 361.46182
• 单一同位素质量: 361.157246
• SMILES: S(=O)(=O)(c1ccc(cc1)C)NCCCNc1c2c(ncn1)CNCC2
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)NCCCNc1ncnc2c1CCNC2
• InChI: InChI=1S/C17H23N5O2S/c1-13-3-5-14(6-4-13)25(23,24)22-9-2-8-19-17-15-7-10-18-11-16(15)20-12-21-17/h3-6,12,18,22H,2,7-11H2,1H3,(H,19,20,21)
• InChIKey: HSQUWJDQULYMFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[3-({5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}amino)propyl]benzene-1-sulfonamide
• IUPAC传统名: 4-methyl-N-(3-{5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-ylamino}propyl)benzenesulfonamide
• 别名: 4-methyl-N-[3-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-ylamino)propyl]benzenesulfonamide

理论计算性质

Provided by Chembridge

• 质子供体: 3
• Log P: 1.28
• LOG S: -1.92
• 极化表面积: 96.01 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5

JChem

• LogD (pH = 5.5): -1.2866157
• LogD (pH = 7.4): 0.4294913
• Log P: 1.0014892
• 摩尔折射率: 100.3152 cm^3
• 极化性: 38.08596 Å^3
• 极化表面积: 96.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 10.405085
• 质子受体: 6
• 质子供体: 3