N-(furan-2-ylmethyl)-N-methyl-7-[(1-methyl-1H-pyrazol-4-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 842658
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c12c(N(Cc3occc3)C)ncnc1CCN(Cc1cn(nc1)C)CC2
• Canonical SMILES: Cn1ncc(c1)CN1CCc2c(CC1)ncnc2N(Cc1ccco1)C
• InChI: InChI=1S/C19H24N6O/c1-23(13-16-4-3-9-26-16)19-17-5-7-25(8-6-18(17)20-14-21-19)12-15-10-22-24(2)11-15/h3-4,9-11,14H,5-8,12-13H2,1-2H3
• InChIKey: HWGRCYZCIZXFAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N-methyl-7-[(1-methyl-1H-pyrazol-4-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-(furan-2-ylmethyl)-N-methyl-7-[(1-methylpyrazol-4-yl)methyl]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-(2-furylmethyl)-N-methyl-7-[(1-methyl-1H-pyrazol-4-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.679013
• LogD (pH = 7.4): 1.1134398
• Log P: 1.9890597
• 摩尔折射率: 114.0134 cm^3
• 极化性: 37.827545 Å^3
• 极化表面积: 63.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.49
• LOG S: -2.03
• 极化表面积: 63.22 Å^2
• 可自由旋转的化学键: 5