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

• ChemBase编号: 403761
• 分子式: C18H21N7
• 平均质量: 335.40624
• 单一同位素质量: 335.18584371
• SMILES: n1c(c2c(nc1c1ccncc1)CNCC2)N(CCc1c[nH]nc1)C
• Canonical SMILES: CN(c1nc(nc2c1CCNC2)c1ccncc1)CCc1c[nH]nc1
• InChI: InChI=1S/C18H21N7/c1-25(9-5-13-10-21-22-11-13)18-15-4-8-20-12-16(15)23-17(24-18)14-2-6-19-7-3-14/h2-3,6-7,10-11,20H,4-5,8-9,12H2,1H3,(H,21,22)
• InChIKey: QZIFQLLBWJYSFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.512664
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.53722686
• LogD (pH = 7.4): 1.220906
• Log P: 2.0153778
• 摩尔折射率: 109.809 cm^3
• 极化性: 37.14263 Å^3
• 极化表面积: 82.62 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: 0.54
• LOG S: -1.1
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 5