1-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidine-1-carbonyl}cyclopropane-1-carboxamide

• ChemBase编号: 634814
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: C1(C(=O)N2CC(c3cc(nc(n3)C)N3CCCC3)CCC2)(CC1)C(=O)N
• Canonical SMILES: Cc1nc(cc(n1)N1CCCC1)C1CCCN(C1)C(=O)C1(CC1)C(=O)N
• InChI: InChI=1S/C19H27N5O2/c1-13-21-15(11-16(22-13)23-8-2-3-9-23)14-5-4-10-24(12-14)18(26)19(6-7-19)17(20)25/h11,14H,2-10,12H2,1H3,(H2,20,25)
• InChIKey: FYVRFKLKBGUYSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidine-1-carbonyl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidine-1-carbonyl}cyclopropane-1-carboxamide
• 别名: 1-({3-[2-methyl-6-(1-pyrrolidinyl)-4-pyrimidinyl]-1-piperidinyl}carbonyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.35097
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1393989
• LogD (pH = 7.4): 1.53097
• Log P: 1.5391923
• 摩尔折射率: 99.5044 cm^3
• 极化性: 37.47989 Å^3
• 极化表面积: 92.42 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: 4
• 质子供体: 1
• Log P: -0.45
• LOG S: -2.73
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 4