1-[2-amino-6-(morpholin-4-yl)pyrimidin-4-yl]-4-(cyclopropylmethyl)piperidine-4-carboxylic acid

• ChemBase编号: 536503
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: n1c(cc(nc1N)N1CCC(C(=O)O)(CC2CC2)CC1)N1CCOCC1
• Canonical SMILES: Nc1nc(cc(n1)N1CCOCC1)N1CCC(CC1)(CC1CC1)C(=O)O
• InChI: InChI=1S/C18H27N5O3/c19-17-20-14(11-15(21-17)23-7-9-26-10-8-23)22-5-3-18(4-6-22,16(24)25)12-13-1-2-13/h11,13H,1-10,12H2,(H,24,25)(H2,19,20,21)
• InChIKey: CAHLBOHTMVMDPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-amino-6-(morpholin-4-yl)pyrimidin-4-yl]-4-(cyclopropylmethyl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[2-amino-6-(morpholin-4-yl)pyrimidin-4-yl]-4-(cyclopropylmethyl)piperidine-4-carboxylic acid
• 别名: 1-(2-amino-6-morpholin-4-ylpyrimidin-4-yl)-4-(cyclopropylmethyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8644269
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.27612412
• LogD (pH = 7.4): -0.32320014
• Log P: 0.29770103
• 摩尔折射率: 100.7587 cm^3
• 极化性: 36.815617 Å^3
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.6
• LOG S: -2.81
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 5