N4-{2-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]ethyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 504809
• 分子式: C19H32N6
• 平均质量: 344.49758
• 单一同位素质量: 344.26884505
• SMILES: n1c(c2c(nc1N)CCNCC2)NCC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: Nc1nc(NCC[C@@H]2CCCN3[C@@H]2CCCC3)c2c(n1)CCNCC2
• InChI: InChI=1S/C19H32N6/c20-19-23-16-8-10-21-9-7-15(16)18(24-19)22-11-6-14-4-3-13-25-12-2-1-5-17(14)25/h14,17,21H,1-13H2,(H3,20,22,23,24)/t14-,17+/m0/s1
• InChIKey: CTHHNBGQMYHQOF-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: N4-{2-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]ethyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N4-{2-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]ethyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~4~-{2-[(1S,9aR)-octahydro-2H-quinolizin-1-yl]ethyl}-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.601038
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -5.363058
• LogD (pH = 7.4): -2.5631819
• Log P: 1.7256619
• 摩尔折射率: 105.2931 cm^3
• 极化性: 39.147144 Å^3
• 极化表面积: 79.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.6
• LOG S: -2.92
• 极化表面积: 79.1 Å^2
• 可自由旋转的化学键: 4