N-[2-({7-cyclopropanecarbonyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}amino)ethyl]-N-methylmethanesulfonamide

• ChemBase编号: 462335
• 分子式: C15H23N5O3S
• 平均质量: 353.43982
• 单一同位素质量: 353.15216062
• SMILES: S(=O)(=O)(N(CCNc1c2c(CN(C(=O)C3CC3)CC2)ncn1)C)C
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2NCCN(S(=O)(=O)C)C)C1CC1
• InChI: InChI=1S/C15H23N5O3S/c1-19(24(2,22)23)8-6-16-14-12-5-7-20(15(21)11-3-4-11)9-13(12)17-10-18-14/h10-11H,3-9H2,1-2H3,(H,16,17,18)
• InChIKey: MNQAHCMSGPWWEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-({7-cyclopropanecarbonyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}amino)ethyl]-N-methylmethanesulfonamide
• IUPAC传统名: N-[2-({7-cyclopropanecarbonyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl}amino)ethyl]-N-methylmethanesulfonamide
• 别名: N-(2-{[7-(cyclopropylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]amino}ethyl)-N-methylmethanesulfonamide

理论计算性质

JChem

• Acid pKa: 19.03158
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0962901
• LogD (pH = 7.4): -1.0733048
• Log P: -1.0730035
• 摩尔折射率: 92.1214 cm^3
• 极化性: 35.081013 Å^3
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.08
• LOG S: -3.02
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 5