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

• ChemBase编号: 699960
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: c1([nH]c(=O)c2c(n1)CCNCC2)N(Cc1ncccc1C)C
• Canonical SMILES: CN(c1nc2CCNCCc2c(=O)[nH]1)Cc1ncccc1C
• InChI: InChI=1S/C16H21N5O/c1-11-4-3-7-18-14(11)10-21(2)16-19-13-6-9-17-8-5-12(13)15(22)20-16/h3-4,7,17H,5-6,8-10H2,1-2H3,(H,19,20,22)
• InChIKey: VQVULGRRTVNFTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{methyl[(3-methylpyridin-2-yl)methyl]amino}-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 2-{methyl[(3-methylpyridin-2-yl)methyl]amino}-3H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 2-{methyl[(3-methylpyridin-2-yl)methyl]amino}-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• Acid pKa: 8.792519
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9031756
• LogD (pH = 7.4): -1.7664709
• Log P: -0.5976454
• 摩尔折射率: 86.4783 cm^3
• 极化性: 32.508045 Å^3
• 极化表面积: 69.62 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: 2
• Log P: 0.11
• LOG S: -1.49
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 3