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

• ChemBase编号: 432613
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: n1c(c2c(nc1c1ccc(C(=O)N)cc1)CNCC2)NCc1cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)CNc1nc(nc2c1CCNC2)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C20H23N7O/c1-2-27-12-13(10-24-27)9-23-20-16-7-8-22-11-17(16)25-19(26-20)15-5-3-14(4-6-15)18(21)28/h3-6,10,12,22H,2,7-9,11H2,1H3,(H2,21,28)(H,23,25,26)
• InChIKey: BTPSNBFQMACPEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.997917
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.0612026
• LogD (pH = 7.4): 0.6942151
• Log P: 1.4920975
• 摩尔折射率: 132.0191 cm^3
• 极化性: 40.864983 Å^3
• 极化表面积: 110.75 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: 3
• Log P: -0.16
• LOG S: -3.12
• 极化表面积: 110.75 Å^2
• 可自由旋转的化学键: 6