N-[(1-ethyl-1H-imidazol-5-yl)methyl]-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 371205
• 分子式: C18H21N7
• 平均质量: 335.40624
• 单一同位素质量: 335.18584371
• SMILES: n1c(c2c(nc1c1ccncc1)CNCC2)NCc1n(cnc1)CC
• Canonical SMILES: CCn1cncc1CNc1nc(nc2c1CCNC2)c1ccncc1
• InChI: InChI=1S/C18H21N7/c1-2-25-12-21-9-14(25)10-22-18-15-5-8-20-11-16(15)23-17(24-18)13-3-6-19-7-4-13/h3-4,6-7,9,12,20H,2,5,8,10-11H2,1H3,(H,22,23,24)
• InChIKey: LKRRUGXHXUHKDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-imidazol-5-yl)methyl]-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(3-ethylimidazol-4-yl)methyl]-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-[(1-ethyl-1H-imidazol-5-yl)methyl]-2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.022728
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.0632184
• LogD (pH = 7.4): 0.22968256
• Log P: 1.0633558
• 摩尔折射率: 109.6094 cm^3
• 极化性: 37.143368 Å^3
• 极化表面积: 80.55 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: 5
• 质子供体: 2
• Log P: -0.74
• LOG S: -1.32
• 极化表面积: 80.55 Å^2
• 可自由旋转的化学键: 5