N4-cyclopropyl-6-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrimidine-2,4-diamine

• ChemBase编号: 731612
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: n1c(N2CCC(C(=O)N3CCCC3)CC2)cc(nc1N)NC1CC1
• Canonical SMILES: O=C(N1CCCC1)C1CCN(CC1)c1cc(NC2CC2)nc(n1)N
• InChI: InChI=1S/C17H26N6O/c18-17-20-14(19-13-3-4-13)11-15(21-17)22-9-5-12(6-10-22)16(24)23-7-1-2-8-23/h11-13H,1-10H2,(H3,18,19,20,21)
• InChIKey: FLYGRLSMUPCFOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-cyclopropyl-6-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrimidine-2,4-diamine
• IUPAC传统名: N4-cyclopropyl-6-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrimidine-2,4-diamine
• 别名: N~4~-cyclopropyl-6-[4-(1-pyrrolidinylcarbonyl)-1-piperidinyl]-2,4-pyrimidinediamine

理论计算性质

JChem

• Acid pKa: 17.051725
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.13113832
• LogD (pH = 7.4): 1.1117841
• Log P: 1.2542148
• 摩尔折射率: 97.3678 cm^3
• 极化性: 34.93437 Å^3
• 极化表面积: 87.38 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: 2.41
• LOG S: -3.67
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 4