2-amino-N-(1-cycloheptylpiperidin-3-yl)-6-methylpyrimidine-4-carboxamide

• ChemBase编号: 432310
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: n1c(nc(cc1C(=O)NC1CN(C2CCCCCC2)CCC1)C)N
• Canonical SMILES: Cc1nc(N)nc(c1)C(=O)NC1CCCN(C1)C1CCCCCC1
• InChI: InChI=1S/C18H29N5O/c1-13-11-16(22-18(19)20-13)17(24)21-14-7-6-10-23(12-14)15-8-4-2-3-5-9-15/h11,14-15H,2-10,12H2,1H3,(H,21,24)(H2,19,20,22)
• InChIKey: KCHLWULDYJZRFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-(1-cycloheptylpiperidin-3-yl)-6-methylpyrimidine-4-carboxamide
• IUPAC传统名: 2-amino-N-(1-cycloheptylpiperidin-3-yl)-6-methylpyrimidine-4-carboxamide
• 别名: 2-amino-N-(1-cycloheptyl-3-piperidinyl)-6-methyl-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.257667
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0837545
• LogD (pH = 7.4): 0.38631302
• Log P: 2.2191806
• 摩尔折射率: 96.4088 cm^3
• 极化性: 36.45323 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.52
• LOG S: -3.67
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3