6-(butane-2-sulfonyl)-N-methyl-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine

• ChemBase编号: 365375
• 分子式: C17H27N5O3S
• 平均质量: 381.49298
• 单一同位素质量: 381.18346075
• SMILES: S(=O)(=O)(N1Cc2c(C(=O)N3CCCC3)nc(nc2CC1)NC)C(CC)C
• Canonical SMILES: CNc1nc2CCN(Cc2c(n1)C(=O)N1CCCC1)S(=O)(=O)C(CC)C
• InChI: InChI=1S/C17H27N5O3S/c1-4-12(2)26(24,25)22-10-7-14-13(11-22)15(20-17(18-3)19-14)16(23)21-8-5-6-9-21/h12H,4-11H2,1-3H3,(H,18,19,20)
• InChIKey: RFLNOMMPSJJWSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(butane-2-sulfonyl)-N-methyl-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• IUPAC传统名: 6-(butane-2-sulfonyl)-N-methyl-4-(pyrrolidine-1-carbonyl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• 别名: 6-(sec-butylsulfonyl)-N-methyl-4-(pyrrolidin-1-ylcarbonyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.84533
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.62424546
• LogD (pH = 7.4): 0.62426525
• Log P: 0.6242655
• 摩尔折射率: 101.9886 cm^3
• 极化性: 38.542908 Å^3
• 极化表面积: 95.5 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: 1
• Log P: -0.22
• LOG S: -3.1
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 4