2-{4-[(2-methoxyethyl)amino]-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}pyridine-4-carboxamide

• ChemBase编号: 593226
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c12c(nc(nc1CCN(c1cc(C(=O)N)ccn1)CC2)C)NCCOC
• Canonical SMILES: COCCNc1nc(C)nc2c1CCN(CC2)c1nccc(c1)C(=O)N
• InChI: InChI=1S/C18H24N6O2/c1-12-22-15-5-9-24(16-11-13(17(19)25)3-6-20-16)8-4-14(15)18(23-12)21-7-10-26-2/h3,6,11H,4-5,7-10H2,1-2H3,(H2,19,25)(H,21,22,23)
• InChIKey: CRXXPBOMCSBBEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-methoxyethyl)amino]-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}pyridine-4-carboxamide
• IUPAC传统名: 2-{4-[(2-methoxyethyl)amino]-2-methyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl}pyridine-4-carboxamide
• 别名: 2-{4-[(2-methoxyethyl)amino]-2-methyl-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepin-7-yl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.855571
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.08319734
• LogD (pH = 7.4): 1.0557442
• Log P: 1.0989486
• 摩尔折射率: 102.6605 cm^3
• 极化性: 36.8428 Å^3
• 极化表面积: 106.26 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: 2
• Log P: 0.63
• LOG S: -2.34
• 极化表面积: 106.26 Å^2
• 可自由旋转的化学键: 6