N-({1-[(2-aminopyrimidin-5-yl)methyl]piperidin-3-yl}methyl)naphthalene-1-carboxamide

• ChemBase编号: 582138
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: C(=O)(c1c2c(ccc1)cccc2)NCC1CN(Cc2cnc(nc2)N)CCC1
• Canonical SMILES: Nc1ncc(cn1)CN1CCCC(C1)CNC(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C22H25N5O/c23-22-25-12-17(13-26-22)15-27-10-4-5-16(14-27)11-24-21(28)20-9-3-7-18-6-1-2-8-19(18)20/h1-3,6-9,12-13,16H,4-5,10-11,14-15H2,(H,24,28)(H2,23,25,26)
• InChIKey: JVTQNAKCOGOQDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-aminopyrimidin-5-yl)methyl]piperidin-3-yl}methyl)naphthalene-1-carboxamide
• IUPAC传统名: N-({1-[(2-aminopyrimidin-5-yl)methyl]piperidin-3-yl}methyl)naphthalene-1-carboxamide
• 别名: N-({1-[(2-amino-5-pyrimidinyl)methyl]-3-piperidinyl}methyl)-1-naphthamide

理论计算性质

JChem

• Acid pKa: 15.374848
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.06880818
• LogD (pH = 7.4): 1.6640218
• Log P: 2.2168252
• 摩尔折射率: 112.5769 cm^3
• 极化性: 43.317085 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.03
• LOG S: -3.79
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5