4-(4-{[(1R)-1-phenylethyl]amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl)benzamide

• ChemBase编号: 686329
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: c1(nc(nc2c1CCNC2)c1ccc(C(=O)N)cc1)N[C@@H](c1ccccc1)C
• Canonical SMILES: C[C@H](c1ccccc1)Nc1nc(nc2c1CCNC2)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C22H23N5O/c1-14(15-5-3-2-4-6-15)25-22-18-11-12-24-13-19(18)26-21(27-22)17-9-7-16(8-10-17)20(23)28/h2-10,14,24H,11-13H2,1H3,(H2,23,28)(H,25,26,27)/t14-/m1/s1
• InChIKey: ACDDKYAFLWRFLR-CQSZACIVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.997868
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.6575169
• LogD (pH = 7.4): 2.4128597
• Log P: 3.210081
• 摩尔折射率: 122.7859 cm^3
• 极化性: 42.30655 Å^3
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.71
• LOG S: -3.38
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 5