N-(furan-3-ylmethyl)-N,7-dimethyl-2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 485627
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1c(c2c(nc1c1ccncc1)CCN(CC2)C)N(Cc1cocc1)C
• Canonical SMILES: CN1CCc2c(CC1)nc(nc2N(Cc1cocc1)C)c1ccncc1
• InChI: InChI=1S/C20H23N5O/c1-24-10-5-17-18(6-11-24)22-19(16-3-8-21-9-4-16)23-20(17)25(2)13-15-7-12-26-14-15/h3-4,7-9,12,14H,5-6,10-11,13H2,1-2H3
• InChIKey: SBYGXFLRTLCGOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-3-ylmethyl)-N,7-dimethyl-2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-(furan-3-ylmethyl)-N,7-dimethyl-2-(pyridin-4-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-(3-furylmethyl)-N,7-dimethyl-2-pyridin-4-yl-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): 0.33301947
• LogD (pH = 7.4): 2.1272593
• Log P: 3.212643
• 摩尔折射率: 113.8741 cm^3
• 极化性: 39.039467 Å^3
• 极化表面积: 58.29 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: 5
• 质子供体: 0
• Log P: 2.66
• LOG S: -3.01
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 4