6-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-N-methyl-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine

• ChemBase编号: 698552
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c12c(C(=O)N3CCCC3)nc(nc2CCN(C(=O)[C@H]2[C@H]3C=C[C@@H](C2)C3)C1)NC
• Canonical SMILES: CNc1nc2CCN(Cc2c(n1)C(=O)N1CCCC1)C(=O)[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C21H27N5O2/c1-22-21-23-17-6-9-26(19(27)15-11-13-4-5-14(15)10-13)12-16(17)18(24-21)20(28)25-7-2-3-8-25/h4-5,13-15H,2-3,6-12H2,1H3,(H,22,23,24)/t13-,14+,15-/m1/s1
• InChIKey: FVNCJTJELRWGHA-QLFBSQMISA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-N-methyl-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• IUPAC传统名: 6-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-N-methyl-4-(pyrrolidine-1-carbonyl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• 别名: 6-[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-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): 0.94624573
• LogD (pH = 7.4): 0.9462668
• Log P: 0.94626707
• 摩尔折射率: 109.4614 cm^3
• 极化性: 40.056316 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: -0.13
• LOG S: -3.18
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 3