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

• ChemBase编号: 518250
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n1c(nc2c(c1NCC(COC)(C)C)CCN(C2)C(=O)C)c1cnccc1
• Canonical SMILES: COCC(CNc1nc(nc2c1CCN(C2)C(=O)C)c1cccnc1)(C)C
• InChI: InChI=1S/C20H27N5O2/c1-14(26)25-9-7-16-17(11-25)23-18(15-6-5-8-21-10-15)24-19(16)22-12-20(2,3)13-27-4/h5-6,8,10H,7,9,11-13H2,1-4H3,(H,22,23,24)
• InChIKey: XOFDOUFGBCAPJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.54026
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7296891
• LogD (pH = 7.4): 1.753317
• Log P: 1.7536262
• 摩尔折射率: 116.7533 cm^3
• 极化性: 40.479233 Å^3
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.75
• LOG S: -2.53
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 6