1-{4-[methyl(1,2-oxazol-3-ylmethyl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl}cyclopropane-1-carbonitrile

• ChemBase编号: 715168
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: C1(C(=O)N2CCc3c(N(Cc4nocc4)C)ncnc3CC2)(CC1)C#N
• Canonical SMILES: N#CC1(CC1)C(=O)N1CCc2c(CC1)ncnc2N(Cc1nocc1)C
• InChI: InChI=1S/C18H20N6O2/c1-23(10-13-4-9-26-22-13)16-14-2-7-24(8-3-15(14)20-12-21-16)17(25)18(11-19)5-6-18/h4,9,12H,2-3,5-8,10H2,1H3
• InChIKey: APDWEQYQHRERIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[methyl(1,2-oxazol-3-ylmethyl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl}cyclopropane-1-carbonitrile
• IUPAC传统名: 1-{4-[methyl(1,2-oxazol-3-ylmethyl)amino]-5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl}cyclopropane-1-carbonitrile
• 别名: 1-({4-[(isoxazol-3-ylmethyl)(methyl)amino]-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepin-7-yl}carbonyl)cyclopropanecarbonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.9922603
• LogD (pH = 7.4): 1.03428
• Log P: 1.0348434
• 摩尔折射率: 95.8942 cm^3
• 极化性: 35.165672 Å^3
• 极化表面积: 99.15 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: 6
• 质子供体: 0
• Log P: -0.45
• LOG S: -2.96
• 极化表面积: 99.15 Å^2
• 可自由旋转的化学键: 4