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

• ChemBase编号: 418522
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: n1c(c2c(nc1c1ccccc1)CNCC2)NCc1n[nH]c(c1)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNc1nc(nc2c1CCNC2)c1ccccc1
• InChI: InChI=1S/C19H22N6O/c1-26-12-15-9-14(24-25-15)10-21-19-16-7-8-20-11-17(16)22-18(23-19)13-5-3-2-4-6-13/h2-6,9,20H,7-8,10-12H2,1H3,(H,24,25)(H,21,22,23)
• InChIKey: IBMKMTJTHSSTLY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.77963
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.3795243
• LogD (pH = 7.4): 1.3759671
• Log P: 2.1758394
• 摩尔折射率: 113.8985 cm^3
• 极化性: 38.800945 Å^3
• 极化表面积: 87.75 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: 3
• Log P: 0.25
• LOG S: -2.27
• 极化表面积: 87.75 Å^2
• 可自由旋转的化学键: 6