N-(1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}piperidin-4-yl)pyrimidin-2-amine

• ChemBase编号: 696011
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(C(=O)N2CCC(Nc3ncccn3)CC2)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CCC(CC1)Nc1ncccn1
• InChI: InChI=1S/C19H23N5O2/c1-26-17-15(12-13-4-2-5-16(13)23-17)18(25)24-10-6-14(7-11-24)22-19-20-8-3-9-21-19/h3,8-9,12,14H,2,4-7,10-11H2,1H3,(H,20,21,22)
• InChIKey: BIDZLOXHELEJEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}piperidin-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-(1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}piperidin-4-yl)pyrimidin-2-amine
• 别名: N-{1-[(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbonyl]-4-piperidinyl}-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.167865
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4061145
• LogD (pH = 7.4): 1.4098421
• Log P: 1.4098898
• 摩尔折射率: 100.3321 cm^3
• 极化性: 36.876625 Å^3
• 极化表面积: 80.24 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: 5
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.35
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 4