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

• ChemBase编号: 855130
• 分子式: C20H25N7
• 平均质量: 363.4594
• 单一同位素质量: 363.21714384
• SMILES: n1c(c2c(nc1c1ccncc1)CNCC2)N(Cc1n[nH]c(c1)CCC)C
• Canonical SMILES: CCCc1[nH]nc(c1)CN(c1nc(nc2c1CCNC2)c1ccncc1)C
• InChI: InChI=1S/C20H25N7/c1-3-4-15-11-16(26-25-15)13-27(2)20-17-7-10-22-12-18(17)23-19(24-20)14-5-8-21-9-6-14/h5-6,8-9,11,22H,3-4,7,10,12-13H2,1-2H3,(H,25,26)
• InChIKey: ZAQGHPBHJISVTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-methyl-N-[(5-propyl-1H-pyrazol-3-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: 14.40053
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.41905284
• LogD (pH = 7.4): 2.1771157
• Log P: 2.970162
• 摩尔折射率: 118.8065 cm^3
• 极化性: 40.82436 Å^3
• 极化表面积: 82.62 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: 2
• Log P: 1.86
• LOG S: -2.43
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 6