2-{2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-N-(prop-2-en-1-yl)pyridine-3-carboxamide

• ChemBase编号: 390141
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c12c(=O)n(c(nc1CCN(c1c(C(=O)NCC=C)cccn1)CC2)C)C
• Canonical SMILES: C=CCNC(=O)c1cccnc1N1CCc2c(CC1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C19H23N5O2/c1-4-9-21-18(25)15-6-5-10-20-17(15)24-11-7-14-16(8-12-24)22-13(2)23(3)19(14)26/h4-6,10H,1,7-9,11-12H2,2-3H3,(H,21,25)
• InChIKey: NLVDAFNJIZINDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-N-(prop-2-en-1-yl)pyridine-3-carboxamide
• IUPAC传统名: 2-{2,3-dimethyl-4-oxo-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-N-(prop-2-en-1-yl)pyridine-3-carboxamide
• 别名: N-allyl-2-(2,3-dimethyl-4-oxo-3,4,5,6,8,9-hexahydro-7H-pyrimido[4,5-d]azepin-7-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.216653
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4898739
• LogD (pH = 7.4): 0.63177645
• Log P: 0.63395023
• 摩尔折射率: 102.6198 cm^3
• 极化性: 37.35331 Å^3
• 极化表面积: 77.9 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: 1
• Log P: 1.14
• LOG S: -2.75
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4