N4-(1-cyclopentanecarbonylpiperidin-4-yl)-6-(propan-2-yl)pyrimidine-2,4-diamine

• ChemBase编号: 358794
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: n1c(nc(cc1NC1CCN(C(=O)C2CCCC2)CC1)C(C)C)N
• Canonical SMILES: O=C(N1CCC(CC1)Nc1cc(nc(n1)N)C(C)C)C1CCCC1
• InChI: InChI=1S/C18H29N5O/c1-12(2)15-11-16(22-18(19)21-15)20-14-7-9-23(10-8-14)17(24)13-5-3-4-6-13/h11-14H,3-10H2,1-2H3,(H3,19,20,21,22)
• InChIKey: RBTCQNHLRKSGTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-(1-cyclopentanecarbonylpiperidin-4-yl)-6-(propan-2-yl)pyrimidine-2,4-diamine
• IUPAC传统名: N4-(1-cyclopentanecarbonylpiperidin-4-yl)-6-isopropylpyrimidine-2,4-diamine
• 别名: N~4~-[1-(cyclopentylcarbonyl)piperidin-4-yl]-6-isopropylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.993916
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.48368627
• LogD (pH = 7.4): 1.7385352
• Log P: 2.2643576
• 摩尔折射率: 97.9924 cm^3
• 极化性: 36.272697 Å^3
• 极化表面积: 84.14 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: 3
• 质子供体: 2
• Log P: 3.27
• LOG S: -3.94
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4