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

• ChemBase编号: 633183
• 分子式: C19H22N6
• 平均质量: 334.41818
• 单一同位素质量: 334.19059473
• SMILES: n1c(c2c(nc1c1ccccc1)CNCC2)N(CCc1c[nH]nc1)C
• Canonical SMILES: CN(c1nc(nc2c1CCNC2)c1ccccc1)CCc1c[nH]nc1
• InChI: InChI=1S/C19H22N6/c1-25(10-8-14-11-21-22-12-14)19-16-7-9-20-13-17(16)23-18(24-19)15-5-3-2-4-6-15/h2-6,11-12,20H,7-10,13H2,1H3,(H,21,22)
• InChIKey: OPUMRRVTQHDEEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-phenyl-N-[2-(1H-pyrazol-4-yl)ethyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-methyl-2-phenyl-N-[2-(1H-pyrazol-4-yl)ethyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-methyl-2-phenyl-N-[2-(1H-pyrazol-4-yl)ethyl]-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: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.69663274
• LogD (pH = 7.4): 2.452219
• Log P: 3.249145
• 摩尔折射率: 111.9659 cm^3
• 极化性: 38.04711 Å^3
• 极化表面积: 69.73 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: 4
• 质子供体: 2
• Log P: 1.81
• LOG S: -2.18
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 5