3-{[2-amino-7-(3-cyanopyridin-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}propanamide

• ChemBase编号: 758707
• 分子式: C17H20N8O
• 平均质量: 352.3937
• 单一同位素质量: 352.1760073
• SMILES: n1c(c2c(nc1N)CCN(c1c(C#N)cccn1)CC2)NCCC(=O)N
• Canonical SMILES: N#Cc1cccnc1N1CCc2c(CC1)nc(nc2NCCC(=O)N)N
• InChI: InChI=1S/C17H20N8O/c18-10-11-2-1-6-22-16(11)25-8-4-12-13(5-9-25)23-17(20)24-15(12)21-7-3-14(19)26/h1-2,6H,3-5,7-9H2,(H2,19,26)(H3,20,21,23,24)
• InChIKey: NTMYIPGJDQTUFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-amino-7-(3-cyanopyridin-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}propanamide
• IUPAC传统名: 3-{[2-amino-7-(3-cyanopyridin-2-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}propanamide
• 别名: N~3~-[2-amino-7-(3-cyanopyridin-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 15.712224
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -1.3405433
• LogD (pH = 7.4): -0.012290149
• Log P: 0.29865602
• 摩尔折射率: 100.8884 cm^3
• 极化性: 35.744747 Å^3
• 极化表面积: 146.84 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: 3
• Log P: 0.3
• LOG S: -3.6
• 极化表面积: 146.84 Å^2
• 可自由旋转的化学键: 5