1-[2-(pyridin-4-yl)-4-[(1H-1,2,4-triazol-3-ylmethyl)amino]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one

• ChemBase编号: 593079
• 分子式: C17H18N8O
• 平均质量: 350.37782
• 单一同位素质量: 350.16035724
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)C)CC2)NCc1nc[nH]n1
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCc1n[nH]cn1)c1ccncc1
• InChI: InChI=1S/C17H18N8O/c1-11(26)25-7-4-13-14(9-25)22-16(12-2-5-18-6-3-12)23-17(13)19-8-15-20-10-21-24-15/h2-3,5-6,10H,4,7-9H2,1H3,(H,19,22,23)(H,20,21,24)
• InChIKey: RJBKWSUQDHBWEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.775955
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.59134036
• LogD (pH = 7.4): 0.60109717
• Log P: 0.61901516
• 摩尔折射率: 109.0699 cm^3
• 极化性: 36.119568 Å^3
• 极化表面积: 112.58 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: 6
• 质子供体: 2
• Log P: -1.24
• LOG S: -2.01
• 极化表面积: 112.58 Å^2
• 可自由旋转的化学键: 4