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

• ChemBase编号: 530134
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: c1([nH]c(=O)c2c(n1)CCNCC2)N(CCCCN1CCOCC1)C
• Canonical SMILES: CN(c1nc2CCNCCc2c(=O)[nH]1)CCCCN1CCOCC1
• InChI: InChI=1S/C17H29N5O2/c1-21(8-2-3-9-22-10-12-24-13-11-22)17-19-15-5-7-18-6-4-14(15)16(23)20-17/h18H,2-13H2,1H3,(H,19,20,23)
• InChIKey: ZUCPYZGFCOCGNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{methyl[4-(morpholin-4-yl)butyl]amino}-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 2-{methyl[4-(morpholin-4-yl)butyl]amino}-3H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 2-[methyl(4-morpholin-4-ylbutyl)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: 8.828479
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.755714
• LogD (pH = 7.4): -2.9235356
• Log P: -1.337577
• 摩尔折射率: 96.1072 cm^3
• 极化性: 36.438583 Å^3
• 极化表面积: 69.2 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: -0.07
• LOG S: -2.89
• 极化表面积: 73.49 Å^2
• 可自由旋转的化学键: 6