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

• ChemBase编号: 613287
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c1(nc(nc2c1CCNCC2)N)N1CCN(C(=O)c2cocc2)CCC1
• Canonical SMILES: Nc1nc(N2CCCN(CC2)C(=O)c2cocc2)c2c(n1)CCNCC2
• InChI: InChI=1S/C18H24N6O2/c19-18-21-15-3-6-20-5-2-14(15)16(22-18)23-7-1-8-24(10-9-23)17(25)13-4-11-26-12-13/h4,11-12,20H,1-3,5-10H2,(H2,19,21,22)
• InChIKey: MGMOJSFOOOPZKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.576134
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.9756265
• LogD (pH = 7.4): -1.5242496
• Log P: 0.6472125
• 摩尔折射率: 101.2162 cm^3
• 极化性: 36.63876 Å^3
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.16
• LOG S: -2.97
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 2