2-{[1-(pyridin-3-yl)propan-2-yl]amino}-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 516777
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: [nH]1c(nc2c(c1=O)CCNCC2)NC(Cc1cnccc1)C
• Canonical SMILES: CC(Nc1nc2CCNCCc2c(=O)[nH]1)Cc1cccnc1
• InChI: InChI=1S/C16H21N5O/c1-11(9-12-3-2-6-18-10-12)19-16-20-14-5-8-17-7-4-13(14)15(22)21-16/h2-3,6,10-11,17H,4-5,7-9H2,1H3,(H2,19,20,21,22)
• InChIKey: XKSNGULMBWWPMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(pyridin-3-yl)propan-2-yl]amino}-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 2-{[1-(pyridin-3-yl)propan-2-yl]amino}-3H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 2-[(1-methyl-2-pyridin-3-ylethyl)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: 8.829464
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.0918074
• LogD (pH = 7.4): -1.9313481
• Log P: -0.74234533
• 摩尔折射率: 85.8384 cm^3
• 极化性: 32.509678 Å^3
• 极化表面积: 78.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.14
• LOG S: -1.51
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 4