N2-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-N4-methyl-5H,6H,7H-cyclopenta[d]pyrimidine-2,4-diamine

• ChemBase编号: 685199
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: n1c(nc2c(c1NC)CCC2)NC1CN(Cc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)Nc1nc(NC)c2c(n1)CCC2
• InChI: InChI=1S/C21H29N5O/c1-22-20-18-9-4-10-19(18)24-21(25-20)23-16-7-5-11-26(14-16)13-15-6-3-8-17(12-15)27-2/h3,6,8,12,16H,4-5,7,9-11,13-14H2,1-2H3,(H2,22,23,24,25)
• InChIKey: GKTFFVIRIWAODJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-N4-methyl-5H,6H,7H-cyclopenta[d]pyrimidine-2,4-diamine
• IUPAC传统名: N2-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-N4-methyl-5H,6H,7H-cyclopenta[d]pyrimidine-2,4-diamine
• 别名: N~2~-[1-(3-methoxybenzyl)-3-piperidinyl]-N~4~-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 15.531154
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.43621758
• LogD (pH = 7.4): 2.3580496
• Log P: 3.2011478
• 摩尔折射率: 112.1329 cm^3
• 极化性: 41.250713 Å^3
• 极化表面积: 62.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.76
• LOG S: -3.23
• 极化表面积: 62.31 Å^2
• 可自由旋转的化学键: 6