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

• ChemBase编号: 819270
• 分子式: C19H21N7
• 平均质量: 347.41694
• 单一同位素质量: 347.18584371
• SMILES: c1(nc(nc2c1CCNC2)c1ncccc1)NC(Cc1nccnc1)C
• Canonical SMILES: CC(Nc1nc(nc2c1CCNC2)c1ccccn1)Cc1nccnc1
• InChI: InChI=1S/C19H21N7/c1-13(10-14-11-21-8-9-22-14)24-18-15-5-7-20-12-17(15)25-19(26-18)16-4-2-3-6-23-16/h2-4,6,8-9,11,13,20H,5,7,10,12H2,1H3,(H,24,25,26)
• InChIKey: ZZRXCQLWQYNUAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.586126
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.0633565
• LogD (pH = 7.4): 0.6914436
• Log P: 1.468111
• 摩尔折射率: 111.042 cm^3
• 极化性: 38.552437 Å^3
• 极化表面积: 88.51 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: 6
• 质子供体: 2
• Log P: -0.26
• LOG S: -1.81
• 极化表面积: 88.51 Å^2
• 可自由旋转的化学键: 5