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

• ChemBase编号: 332252
• 分子式: C18H21ClN6O
• 平均质量: 372.85194
• 单一同位素质量: 372.146537
• SMILES: c12c(C(=O)N3CCCC3)nc(nc1CCN(C2)c1ncccc1Cl)NC
• Canonical SMILES: CNc1nc2CCN(Cc2c(n1)C(=O)N1CCCC1)c1ncccc1Cl
• InChI: InChI=1S/C18H21ClN6O/c1-20-18-22-14-6-10-25(16-13(19)5-4-7-21-16)11-12(14)15(23-18)17(26)24-8-2-3-9-24/h4-5,7H,2-3,6,8-11H2,1H3,(H,20,22,23)
• InChIKey: PFURTSWRLGWXTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-chloropyridin-2-yl)-N-methyl-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• IUPAC传统名: 6-(3-chloropyridin-2-yl)-N-methyl-4-(pyrrolidine-1-carbonyl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• 别名: 6-(3-chloro-2-pyridinyl)-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: 16.06071
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1152742
• LogD (pH = 7.4): 2.1732042
• Log P: 2.1739986
• 摩尔折射率: 103.6373 cm^3
• 极化性: 37.487602 Å^3
• 极化表面积: 74.25 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: 4
• 质子供体: 1
• Log P: 0.67
• LOG S: -2.49
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 3