N-methyl-4-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}pyridin-2-amine

• ChemBase编号: 770644
• 分子式: C19H17N5O
• 平均质量: 331.37118
• 单一同位素质量: 331.14331019
• SMILES: N1(C(=O)c2cc(ncc2)NC)Cc2c(nc(nc2)c2ccccc2)C1
• Canonical SMILES: CNc1nccc(c1)C(=O)N1Cc2c(C1)nc(nc2)c1ccccc1
• InChI: InChI=1S/C19H17N5O/c1-20-17-9-14(7-8-21-17)19(25)24-11-15-10-22-18(23-16(15)12-24)13-5-3-2-4-6-13/h2-10H,11-12H2,1H3,(H,20,21)
• InChIKey: YFZZAODCVCCWJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}pyridin-2-amine
• IUPAC传统名: N-methyl-4-{2-phenyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}pyridin-2-amine
• 别名: N-methyl-4-[(2-phenyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)carbonyl]pyridin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1522956
• LogD (pH = 7.4): 2.2374613
• Log P: 2.2386684
• 摩尔折射率: 108.0006 cm^3
• 极化性: 36.27066 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.35
• LOG S: -2.77
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 3