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

• ChemBase编号: 530405
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c12c(C(=O)N3CCCC3)nc(nc2CCN(C(=O)c2c(occ2)C)C1)NC
• Canonical SMILES: CNc1nc2CCN(Cc2c(n1)C(=O)N1CCCC1)C(=O)c1ccoc1C
• InChI: InChI=1S/C19H23N5O3/c1-12-13(6-10-27-12)17(25)24-9-5-15-14(11-24)16(22-19(20-2)21-15)18(26)23-7-3-4-8-23/h6,10H,3-5,7-9,11H2,1-2H3,(H,20,21,22)
• InChIKey: UADVPFZNXSSROS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.846157
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7229038
• LogD (pH = 7.4): 0.7229239
• Log P: 0.7229241
• 摩尔折射率: 102.7822 cm^3
• 极化性: 36.930187 Å^3
• 极化表面积: 91.57 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: -0.76
• LOG S: -2.55
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 3