1-(4-{[(1R)-1-cyclohexylethyl]amino}-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethan-1-one

• ChemBase编号: 511124
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: c1(nc(nc2c1CCN(C2)C(=O)C)c1ccncc1)N[C@@H](C1CCCCC1)C
• Canonical SMILES: C[C@H](C1CCCCC1)Nc1nc(nc2c1CCN(C2)C(=O)C)c1ccncc1
• InChI: InChI=1S/C22H29N5O/c1-15(17-6-4-3-5-7-17)24-22-19-10-13-27(16(2)28)14-20(19)25-21(26-22)18-8-11-23-12-9-18/h8-9,11-12,15,17H,3-7,10,13-14H2,1-2H3,(H,24,25,26)/t15-/m1/s1
• InChIKey: KDQJQPXDTFZSSR-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(1R)-1-cyclohexylethyl]amino}-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[(1R)-1-cyclohexylethyl]amino}-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethanone
• 别名: 7-acetyl-N-[(1R)-1-cyclohexylethyl]-2-(4-pyridinyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.191374
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1782162
• LogD (pH = 7.4): 3.2076228
• Log P: 3.2080102
• 摩尔折射率: 122.2489 cm^3
• 极化性: 42.740517 Å^3
• 极化表面积: 71.01 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: 4
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.33
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4