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

• ChemBase编号: 374508
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c12c(C(=O)N3CCCC3)nc(nc1CCN(C2)C(=O)C1CCCC1)NC
• Canonical SMILES: CNc1nc2CCN(Cc2c(n1)C(=O)N1CCCC1)C(=O)C1CCCC1
• InChI: InChI=1S/C19H27N5O2/c1-20-19-21-15-8-11-24(17(25)13-6-2-3-7-13)12-14(15)16(22-19)18(26)23-9-4-5-10-23/h13H,2-12H2,1H3,(H,20,21,22)
• InChIKey: XMZRLBFBSXHZNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopentanecarbonyl-N-methyl-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• IUPAC传统名: 6-cyclopentanecarbonyl-N-methyl-4-(pyrrolidine-1-carbonyl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• 别名: 6-(cyclopentylcarbonyl)-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: 15.846167
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1978557
• LogD (pH = 7.4): 1.1978761
• Log P: 1.1978765
• 摩尔折射率: 101.0498 cm^3
• 极化性: 37.35119 Å^3
• 极化表面积: 78.43 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: -0.23
• LOG S: -2.92
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 3