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

• ChemBase编号: 340916
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: c12c(C(=O)N3CCCC3)nc(nc2CCN(c2c(c(ncn2)C)C)C1)NC
• Canonical SMILES: CNc1nc2CCN(Cc2c(n1)C(=O)N1CCCC1)c1ncnc(c1C)C
• InChI: InChI=1S/C19H25N7O/c1-12-13(2)21-11-22-17(12)26-9-6-15-14(10-26)16(24-19(20-3)23-15)18(27)25-7-4-5-8-25/h11H,4-10H2,1-3H3,(H,20,23,24)
• InChIKey: YCKZULSRAPUMIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(5,6-dimethylpyrimidin-4-yl)-N-methyl-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• IUPAC传统名: 6-(5,6-dimethylpyrimidin-4-yl)-N-methyl-4-(pyrrolidine-1-carbonyl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• 别名: 6-(5,6-dimethyl-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: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.0608411
• LogD (pH = 7.4): 1.4989463
• Log P: 1.5089074
• 摩尔折射率: 107.2864 cm^3
• 极化性: 38.21268 Å^3
• 极化表面积: 87.14 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: 1
• Log P: -0.44
• LOG S: -2.81
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 3