N,N-dimethyl-2-(methylamino)-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidine-6-sulfonamide

• ChemBase编号: 864557
• 分子式: C15H24N6O3S
• 平均质量: 368.45446
• 单一同位素质量: 368.16305966
• SMILES: S(=O)(=O)(N1Cc2c(C(=O)N3CCCC3)nc(nc2CC1)NC)N(C)C
• Canonical SMILES: CNc1nc2CCN(Cc2c(n1)C(=O)N1CCCC1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C15H24N6O3S/c1-16-15-17-12-6-9-21(25(23,24)19(2)3)10-11(12)13(18-15)14(22)20-7-4-5-8-20/h4-10H2,1-3H3,(H,16,17,18)
• InChIKey: QVKZDARCQBLCIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-(methylamino)-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidine-6-sulfonamide
• IUPAC传统名: N,N-dimethyl-2-(methylamino)-4-(pyrrolidine-1-carbonyl)-5H,7H,8H-pyrido[4,3-d]pyrimidine-6-sulfonamide
• 别名: N,N-dimethyl-2-(methylamino)-4-(pyrrolidin-1-ylcarbonyl)-7,8-dihydropyrido[4,3-d]pyrimidine-6(5H)-sulfonamide

理论计算性质

JChem

• Acid pKa: 15.845291
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.9847419
• LogD (pH = 7.4): -0.9847209
• Log P: -0.9847206
• 摩尔折射率: 96.6177 cm^3
• 极化性: 36.414467 Å^3
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -2.9
• LOG S: -0.72
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 2