N4-[2-(diethylamino)-2-(furan-2-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 491663
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: n1c(c2c(nc1N)CCNCC2)NCC(c1occc1)N(CC)CC
• Canonical SMILES: CCN(C(c1ccco1)CNc1nc(N)nc2c1CCNCC2)CC
• InChI: InChI=1S/C18H28N6O/c1-3-24(4-2)15(16-6-5-11-25-16)12-21-17-13-7-9-20-10-8-14(13)22-18(19)23-17/h5-6,11,15,20H,3-4,7-10,12H2,1-2H3,(H3,19,21,22,23)
• InChIKey: CTWNHLFATABZQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[2-(diethylamino)-2-(furan-2-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N4-[2-(diethylamino)-2-(furan-2-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~4~-[2-(diethylamino)-2-(2-furyl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.598454
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -5.121397
• LogD (pH = 7.4): -1.8972497
• Log P: 1.4603004
• 摩尔折射率: 102.8008 cm^3
• 极化性: 37.853413 Å^3
• 极化表面积: 92.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.22
• LOG S: -2.6
• 极化表面积: 92.24 Å^2
• 可自由旋转的化学键: 7