3-{1-[2-amino-6-(propan-2-yl)pyrimidine-4-carbonyl]piperidin-4-yl}-N-cyclopropylpropanamide

• ChemBase编号: 689034
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c1(C(=O)N2CCC(CC2)CCC(=O)NC2CC2)nc(nc(c1)C(C)C)N
• Canonical SMILES: O=C(NC1CC1)CCC1CCN(CC1)C(=O)c1cc(nc(n1)N)C(C)C
• InChI: InChI=1S/C19H29N5O2/c1-12(2)15-11-16(23-19(20)22-15)18(26)24-9-7-13(8-10-24)3-6-17(25)21-14-4-5-14/h11-14H,3-10H2,1-2H3,(H,21,25)(H2,20,22,23)
• InChIKey: COSLQMRSQLYPLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-amino-6-(propan-2-yl)pyrimidine-4-carbonyl]piperidin-4-yl}-N-cyclopropylpropanamide
• IUPAC传统名: 3-[1-(2-amino-6-isopropylpyrimidine-4-carbonyl)piperidin-4-yl]-N-cyclopropylpropanamide
• 别名: 3-{1-[(2-amino-6-isopropyl-4-pyrimidinyl)carbonyl]-4-piperidinyl}-N-cyclopropylpropanamide

理论计算性质

JChem

• Acid pKa: 15.279158
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5464453
• LogD (pH = 7.4): 1.5469035
• Log P: 1.5469093
• 摩尔折射率: 101.1495 cm^3
• 极化性: 38.000004 Å^3
• 极化表面积: 101.21 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: 0.27
• LOG S: -4.54
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 5