N2-[2-(furan-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-N1-(pyridin-3-yl)ethane-1,2-diamine

• ChemBase编号: 748335
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: n1c(nc2c(c1NCCNc1cnccc1)CCNCC2)c1occc1
• Canonical SMILES: N1CCc2c(CC1)nc(nc2NCCNc1cccnc1)c1ccco1
• InChI: InChI=1S/C19H22N6O/c1-3-14(13-21-7-1)22-10-11-23-18-15-5-8-20-9-6-16(15)24-19(25-18)17-4-2-12-26-17/h1-4,7,12-13,20,22H,5-6,8-11H2,(H,23,24,25)
• InChIKey: IGSMHVYHPMSNJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-[2-(furan-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-N1-(pyridin-3-yl)ethane-1,2-diamine
• IUPAC传统名: N2-[2-(furan-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-N1-(pyridin-3-yl)ethane-1,2-diamine
• 别名: N-[2-(2-furyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]-N'-pyridin-3-ylethane-1,2-diamine

理论计算性质

JChem

• Acid pKa: 19.542788
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.8976159
• LogD (pH = 7.4): -0.42724055
• Log P: 1.6600225
• 摩尔折射率: 113.8923 cm^3
• 极化性: 38.354263 Å^3
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.71
• LOG S: -0.14
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 6