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

• ChemBase编号: 830671
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: c1(c2c(nc(n1)NC)CCN(C2)CCC(c1oc(cc1)C)C)C(=O)N1CCCC1
• Canonical SMILES: CNc1nc2CCN(Cc2c(n1)C(=O)N1CCCC1)CCC(c1ccc(o1)C)C
• InChI: InChI=1S/C22H31N5O2/c1-15(19-7-6-16(2)29-19)8-12-26-13-9-18-17(14-26)20(25-22(23-3)24-18)21(28)27-10-4-5-11-27/h6-7,15H,4-5,8-14H2,1-3H3,(H,23,24,25)
• InChIKey: IHDUPZRDBGNFBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.061861
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.31346864
• LogD (pH = 7.4): 1.9169834
• Log P: 2.2286248
• 摩尔折射率: 116.3122 cm^3
• 极化性: 42.762413 Å^3
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.2
• LOG S: -3.12
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 6