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

• ChemBase编号: 704882
• 分子式: C19H26N8O
• 平均质量: 382.46274
• 单一同位素质量: 382.22295749
• SMILES: c12c(C(=O)N3CCCC3)nc(nc1CCN(c1cc(ncn1)N(C)C)C2)NC
• Canonical SMILES: CNc1nc2CCN(Cc2c(n1)C(=O)N1CCCC1)c1ncnc(c1)N(C)C
• InChI: InChI=1S/C19H26N8O/c1-20-19-23-14-6-9-27(16-10-15(25(2)3)21-12-22-16)11-13(14)17(24-19)18(28)26-7-4-5-8-26/h10,12H,4-9,11H2,1-3H3,(H,20,23,24)
• InChIKey: VCZSPIYEXJTBRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-6-[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl]pyrimidin-4-amine
• IUPAC传统名: N,N-dimethyl-6-[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl]pyrimidin-4-amine
• 别名: 6-[6-(dimethylamino)-4-pyrimidinyl]-N-methyl-4-(1-pyrrolidinylcarbonyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.060713
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.23219237
• LogD (pH = 7.4): 1.4428807
• Log P: 1.5666173
• 摩尔折射率: 112.3958 cm^3
• 极化性: 39.511486 Å^3
• 极化表面积: 90.38 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: -0.35
• LOG S: -3.0
• 极化表面积: 90.38 Å^2
• 可自由旋转的化学键: 4