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

• ChemBase编号: 686184
• 分子式: C17H22N8O
• 平均质量: 354.40958
• 单一同位素质量: 354.19165736
• SMILES: c12c(C(=O)N3CCCC3)nc(nc1CCN(c1nc(ccn1)N)C2)NC
• Canonical SMILES: CNc1nc2CCN(Cc2c(n1)C(=O)N1CCCC1)c1nccc(n1)N
• InChI: InChI=1S/C17H22N8O/c1-19-16-21-12-5-9-25(17-20-6-4-13(18)22-17)10-11(12)14(23-16)15(26)24-7-2-3-8-24/h4,6H,2-3,5,7-10H2,1H3,(H2,18,20,22)(H,19,21,23)
• InChIKey: YYZPXARORUVJAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl]pyrimidin-4-amine
• IUPAC传统名: 2-[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl]pyrimidin-4-amine
• 别名: 6-(4-amino-2-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: 16.060574
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.52984947
• LogD (pH = 7.4): 0.5433994
• Log P: 0.71397597
• 摩尔折射率: 102.3001 cm^3
• 极化性: 35.8507 Å^3
• 极化表面积: 113.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.3
• LOG S: -2.84
• 极化表面积: 113.16 Å^2
• 可自由旋转的化学键: 3