N4-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 442530
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: n1c(c2c(nc1N)CCNCC2)NCC1CN(Cc2occc2)CCC1
• Canonical SMILES: Nc1nc(NCC2CCCN(C2)Cc2ccco2)c2c(n1)CCNCC2
• InChI: InChI=1S/C19H28N6O/c20-19-23-17-6-8-21-7-5-16(17)18(24-19)22-11-14-3-1-9-25(12-14)13-15-4-2-10-26-15/h2,4,10,14,21H,1,3,5-9,11-13H2,(H3,20,22,23,24)
• InChIKey: WJCOEGJKJCDPBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N4-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~4~-{[1-(2-furylmethyl)piperidin-3-yl]methyl}-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.600628
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -5.3250628
• LogD (pH = 7.4): -2.0423057
• Log P: 1.1972365
• 摩尔折射率: 105.7846 cm^3
• 极化性: 38.96797 Å^3
• 极化表面积: 92.24 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: 3
• Log P: 1.55
• LOG S: -2.12
• 极化表面积: 92.24 Å^2
• 可自由旋转的化学键: 5