1-[7-(furan-2-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-N,N-dimethylpiperidin-3-amine

• ChemBase编号: 614429
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c1(c2c(ncn1)CCN(Cc1occc1)CC2)N1CC(N(C)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)c1ncnc2c1CCN(CC2)Cc1ccco1)C
• InChI: InChI=1S/C20H29N5O/c1-23(2)16-5-3-9-25(13-16)20-18-7-10-24(14-17-6-4-12-26-17)11-8-19(18)21-15-22-20/h4,6,12,15-16H,3,5,7-11,13-14H2,1-2H3
• InChIKey: AUABMFVOOKKUSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(furan-2-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-N,N-dimethylpiperidin-3-amine
• IUPAC传统名: 1-[7-(furan-2-ylmethyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-N,N-dimethylpiperidin-3-amine
• 别名: 1-[7-(2-furylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]-N,N-dimethylpiperidin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.5790844
• LogD (pH = 7.4): -0.31325355
• Log P: 2.3209355
• 摩尔折射率: 105.7277 cm^3
• 极化性: 39.6667 Å^3
• 极化表面积: 48.64 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: 1.34
• LOG S: -1.93
• 极化表面积: 48.64 Å^2
• 可自由旋转的化学键: 4