N2-{5H,6H,7H,8H,9H,10H,11H-cycloocta[b]indol-2-ylmethyl}pyrimidine-2,4-diamine

• ChemBase编号: 759511
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: [nH]1c2c(c3c1ccc(c3)CNc1nc(ccn1)N)CCCCCC2
• Canonical SMILES: Nc1ccnc(n1)NCc1ccc2c(c1)c1CCCCCCc1[nH]2
• InChI: InChI=1S/C19H23N5/c20-18-9-10-21-19(24-18)22-12-13-7-8-17-15(11-13)14-5-3-1-2-4-6-16(14)23-17/h7-11,23H,1-6,12H2,(H3,20,21,22,24)
• InChIKey: BZBGWUKXXGJXBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-{5H,6H,7H,8H,9H,10H,11H-cycloocta[b]indol-2-ylmethyl}pyrimidine-2,4-diamine
• IUPAC传统名: N2-{5H,6H,7H,8H,9H,10H,11H-cycloocta[b]indol-2-ylmethyl}pyrimidine-2,4-diamine
• 别名: N~2~-(6,7,8,9,10,11-hexahydro-5H-cycloocta[b]indol-2-ylmethyl)pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 14.846429
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.5813234
• LogD (pH = 7.4): 3.650789
• Log P: 3.8955514
• 摩尔折射率: 100.2908 cm^3
• 极化性: 37.63661 Å^3
• 极化表面积: 79.62 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: 2
• 质子供体: 3
• Log P: 3.45
• LOG S: -4.49
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 3