4-{4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl}benzamide

• ChemBase编号: 390438
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c1(nc(nc2c1CCNC2)c1ccc(C(=O)N)cc1)N1C[C@H](CC1)N(C)C
• Canonical SMILES: CN([C@H]1CCN(C1)c1nc(nc2c1CCNC2)c1ccc(cc1)C(=O)N)C
• InChI: InChI=1S/C20H26N6O/c1-25(2)15-8-10-26(12-15)20-16-7-9-22-11-17(16)23-19(24-20)14-5-3-13(4-6-14)18(21)27/h3-6,15,22H,7-12H2,1-2H3,(H2,21,27)/t15-/m0/s1
• InChIKey: YLCUBGACRNXREN-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl}benzamide
• IUPAC传统名: 4-{4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl}benzamide
• 别名: 4-{4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl}benzamide

理论计算性质

JChem

• Acid pKa: 13.997673
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.157912
• LogD (pH = 7.4): -0.77876616
• Log P: 1.6806448
• 摩尔折射率: 118.575 cm^3
• 极化性: 40.8685 Å^3
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.31
• LOG S: -2.92
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 4