N4-(furan-2-ylmethyl)-7-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 681818
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: n1c(c2c(nc1N)CCN(C(=O)N1CCCC1)CC2)NCc1occc1
• Canonical SMILES: O=C(N1CCCC1)N1CCc2c(CC1)nc(nc2NCc1ccco1)N
• InChI: InChI=1S/C18H24N6O2/c19-17-21-15-6-10-24(18(25)23-7-1-2-8-23)9-5-14(15)16(22-17)20-12-13-4-3-11-26-13/h3-4,11H,1-2,5-10,12H2,(H3,19,20,21,22)
• InChIKey: NKENRWMKRATPTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-(furan-2-ylmethyl)-7-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N4-(furan-2-ylmethyl)-7-(pyrrolidine-1-carbonyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~4~-(2-furylmethyl)-7-(pyrrolidin-1-ylcarbonyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.614836
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.30647475
• LogD (pH = 7.4): 0.7294654
• Log P: 0.79781926
• 摩尔折射率: 101.1913 cm^3
• 极化性: 36.613564 Å^3
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.15
• LOG S: -3.63
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 3